2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE

Identification

Name
2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
Accession Number
DB07392
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
G-30027
Categories
Not Available
UNII
QJA9M5H4IM
CAS number
Not Available
Weight
Average: 215.683
Monoisotopic: 215.09377318
Chemical Formula
C8H14ClN5
InChI Key
MXWJVTOOROXGIU-UHFFFAOYSA-N
InChI
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
IUPAC Name
6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES
CCNC1=NC(NC(C)C)=NC(Cl)=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhotosynthetic reaction center cytochrome c subunitNot AvailableRhodopseudomonas viridis
UReaction center protein H chainNot AvailableRhodopseudomonas viridis
UReaction center protein L chainNot AvailableRhodopseudomonas viridis
UReaction center protein M chainNot AvailableRhodopseudomonas viridis
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0041830
KEGG Compound
C06551
PubChem Compound
2256
PubChem Substance
99443863
ChemSpider
2169
ChEBI
15930
ChEMBL
CHEMBL15063
HET
ATZ
PDB Entries
5prc

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0275 mg/mLALOGPS
logP2.7ALOGPS
logP2.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.22 m3·mol-1ChemAxon
Polarizability22.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.8417
Caco-2 permeable+0.5291
P-glycoprotein substrateNon-substrate0.6251
P-glycoprotein inhibitor INon-inhibitor0.8782
P-glycoprotein inhibitor IINon-inhibitor0.8382
Renal organic cation transporterNon-inhibitor0.7862
CYP450 2C9 substrateNon-substrate0.8684
CYP450 2D6 substrateNon-substrate0.7857
CYP450 3A4 substrateNon-substrate0.5933
CYP450 1A2 substrateInhibitor0.8329
CYP450 2C9 inhibitorNon-inhibitor0.9162
CYP450 2D6 inhibitorNon-inhibitor0.734
CYP450 2C19 inhibitorNon-inhibitor0.5562
CYP450 3A4 inhibitorNon-inhibitor0.8978
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.756
Ames testNon AMES toxic0.9252
CarcinogenicityNon-carcinogens0.8064
BiodegradationNot ready biodegradable0.9957
Rat acute toxicity2.4745 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8636
hERG inhibition (predictor II)Non-inhibitor0.8369
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0uxr-6690000000-583f3e9640ef44c789ce
GC-MS Spectrum - GC-EI-QGC-MSsplash10-0uxu-9650000000-8ed90c24a7dac8c0763f
Mass Spectrum (Electron Ionization)MSsplash10-0uxr-8890000000-b28a10166e9ef8427050
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0090000000-1f8dc1708e21447c72a5
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00xr-0950000000-698ba6253f9249ac28da
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0900000000-f20aaabd2097e4fd3d64
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-007k-0900000000-5b2179fcabb41a9319e0
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-000t-0900000000-bb61e6f57dde5f72c357
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-b333a1dd57dddfe03e6f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0090000000-066208bd5cb9497fe53e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0190000000-dadd355493b3a581e39c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00xr-0960000000-1af13a0d4df29165659f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-2900000000-37f6b1aa187e630690db
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0g4j-6900000000-b43d1386f51d229ee0f4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0uxs-9700000000-2523140d0327bff497ff
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0090000000-066208bd5cb9497fe53e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0190000000-ad3a817f71f2c0654dd8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00xr-1960000000-6cd3e48811e8b25a7c65
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-2900000000-99e6afb84401fc17d138
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0g4j-5900000000-d4992767b3b313839a0d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0uxs-9800000000-eed7a36ca3c28d5cead3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-e72e1e890a493331145d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-1910000000-536c31090c6309d86073
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0uka-3900000000-05f231a487689f088bf1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0930000000-dd4746b8886d6bfc69c6
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-fe3d218f1a65007b035a
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-b89972be10eb0cf02d8b
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-1ea0597dc93e159072f7
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-c96f4c83dba8a1aff4f3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-514f7dfcfdf8508b534a
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-01b9-2790000000-2c72008b6989c60a42b2
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-00di-0930000000-a36935e8812ad7d9cb32
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-00di-0900000000-57d9ea6bf49c3d43944d
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazines
Sub Class
1,3,5-triazines
Direct Parent
Chloro-s-triazines
Alternative Parents
Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Chloro-s-triazine / Aryl halide / Aryl chloride / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Organochloride
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
diamino-1,3,5-triazine, chloro-1,3,5-triazine (CHEBI:15930) / Triazine herbicides (C06551) / <i>s</i>-triazine (ATRAZINE)

Targets

Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
The reaction center of purple bacteria contains a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor.
Gene Name
pufC
Uniprot ID
P07173
Uniprot Name
Photosynthetic reaction center cytochrome c subunit
Molecular Weight
39370.915 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
puhA
Uniprot ID
P06008
Uniprot Name
Reaction center protein H chain
Molecular Weight
28498.245 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
pufL
Uniprot ID
P06009
Uniprot Name
Reaction center protein L chain
Molecular Weight
30578.225 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodopseudomonas viridis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
Gene Name
pufM
Uniprot ID
P06010
Uniprot Name
Reaction center protein M chain
Molecular Weight
36035.285 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:21 / Updated on June 02, 2018 07:53