Identification
Name2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
Accession NumberDB07392
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs G-30027
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIIQJA9M5H4IM
CAS numberNot Available
WeightAverage: 215.683
Monoisotopic: 215.09377318
Chemical FormulaC8H14ClN5
InChI KeyMXWJVTOOROXGIU-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Photosynthetic reaction center cytochrome c subunitProteinunknownNot AvailableRhodopseudomonas viridisP07173 details
Reaction center protein H chainProteinunknownNot AvailableRhodopseudomonas viridisP06008 details
Reaction center protein L chainProteinunknownNot AvailableRhodopseudomonas viridisP06009 details
Reaction center protein M chainProteinunknownNot AvailableRhodopseudomonas viridisP06010 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0090000000-1f8dc1708e21447c72a5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00xr-0950000000-698ba6253f9249ac28daView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-f20aaabd2097e4fd3d64View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-007k-0900000000-5b2179fcabb41a9319e0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000t-0900000000-bb61e6f57dde5f72c357View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0900000000-b333a1dd57dddfe03e6fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0090000000-066208bd5cb9497fe53eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0190000000-dadd355493b3a581e39cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00xr-0960000000-1af13a0d4df29165659fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-2900000000-37f6b1aa187e630690dbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0g4j-6900000000-b43d1386f51d229ee0f4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxs-9700000000-2523140d0327bff497ffView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0090000000-066208bd5cb9497fe53eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0190000000-ad3a817f71f2c0654dd8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00xr-1960000000-6cd3e48811e8b25a7c65View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-2900000000-99e6afb84401fc17d138View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0g4j-5900000000-d4992767b3b313839a0dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxs-9800000000-eed7a36ca3c28d5cead3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0900000000-e72e1e890a493331145dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0uxr-8890000000-b28a10166e9ef8427050View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTriazines
Direct ParentChloro-s-triazines
Alternative ParentsAryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
SubstituentsChloro-s-triazine / Aryl halide / Aryl chloride / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Organochloride
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorsdiamino-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
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
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
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
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 24, 2017 13:28