(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

Identification

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Name
(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
Accession Number
DB07551
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
DG-420314
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 254.719
Monoisotopic: 254.104672217
Chemical Formula
C10H15ClN6
InChI Key
IUCVBFHDSFSEIK-JTQLQIEISA-N
InChI
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1
IUPAC Name
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
SMILES
CCNC1=NC(Cl)=NC(NC(C)(CC)C#N)=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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
449582
PubChem Substance
99444022
ChemSpider
396065
ChEBI
48786
HET
CEB
PDB Entries
6prc

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 Solubility0.296 mg/mLALOGPS
logP2.57ALOGPS
logP2.48ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)14.4ChemAxon
pKa (Strongest Basic)0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.52 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.84 m3·mol-1ChemAxon
Polarizability26 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9907
Blood Brain Barrier+0.7494
Caco-2 permeable-0.5103
P-glycoprotein substrateSubstrate0.5809
P-glycoprotein inhibitor INon-inhibitor0.7602
P-glycoprotein inhibitor IINon-inhibitor0.6406
Renal organic cation transporterNon-inhibitor0.7868
CYP450 2C9 substrateNon-substrate0.891
CYP450 2D6 substrateNon-substrate0.7454
CYP450 3A4 substrateNon-substrate0.5415
CYP450 1A2 substrateInhibitor0.728
CYP450 2C9 inhibitorNon-inhibitor0.8123
CYP450 2D6 inhibitorNon-inhibitor0.8595
CYP450 2C19 inhibitorNon-inhibitor0.6933
CYP450 3A4 inhibitorNon-inhibitor0.775
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7851
Ames testNon AMES toxic0.8083
CarcinogenicityNon-carcinogens0.799
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6748 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.886
hERG inhibition (predictor II)Non-inhibitor0.8077
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
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Triazines
Sub Class
Aminotriazines
Direct Parent
1,3,5-triazine-2,4-diamines
Alternative Parents
Secondary alkylarylamines / N-aliphatic s-triazines / Chloro-s-triazines / Aryl chlorides / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
2,4-diamine-s-triazine / Chloro-s-triazine / Halo-s-triazine / Secondary aliphatic/aromatic amine / N-aliphatic s-triazine / Aryl chloride / Aryl halide / 1,3,5-triazine / Heteroaromatic compound / Carbonitrile
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile (CHEBI:48786)

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 15:23 / Updated on December 02, 2019 07:47