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Identification
Name2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
Accession NumberDB07392
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
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-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
SMILES
CCNC1=NC(NC(C)C)=NC(Cl)=N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassTriazines
SubclassAminotriazines
Direct parentAminotriazines
Alternative parentsAryl Chlorides; Polyamines; Secondary Amines; Organochlorides
Substituentsaryl chloride; aryl halide; polyamine; secondary amine; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9919
Blood Brain Barrier + 0.8417
Caco-2 permeable + 0.5291
P-glycoprotein substrate Non-substrate 0.6251
P-glycoprotein inhibitor I Non-inhibitor 0.8782
P-glycoprotein inhibitor II Non-inhibitor 0.8382
Renal organic cation transporter Non-inhibitor 0.7862
CYP450 2C9 substrate Non-substrate 0.8684
CYP450 2D6 substrate Non-substrate 0.7857
CYP450 3A4 substrate Non-substrate 0.5933
CYP450 1A2 substrate Inhibitor 0.8329
CYP450 2C9 substrate Non-inhibitor 0.9162
CYP450 2D6 substrate Non-inhibitor 0.734
CYP450 2C19 substrate Non-inhibitor 0.5562
CYP450 3A4 substrate Non-inhibitor 0.8978
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.756
Ames test Non AMES toxic 0.9252
Carcinogenicity Non-carcinogens 0.8064
Biodegradation Not ready biodegradable 0.9957
Rat acute toxicity 2.4745 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8636
hERG inhibition (predictor II) Non-inhibitor 0.8369
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0275ALOGPS
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
Polarizability22.59 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2256
PubChem Substance99443863
ChemSpider2169
ChEBI15930
ChEMBL
HETATZ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Photosynthetic reaction center cytochrome c subunit

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Photosynthetic reaction center cytochrome c subunit P07173 Details

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

2. Reaction center protein H chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein H chain P06008 Details

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

3. Reaction center protein L chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein L chain P06009 Details

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

4. Reaction center protein M chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein M chain P06010 Details

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

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Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06