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Identification
Name1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
Accession NumberDB07515
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 457.948
Monoisotopic: 457.216842734
Chemical FormulaC20H30ClF2N7O
InChI KeyMQHPMJMCBRFLML-BCXHYRKLSA-N
InChI
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1
IUPAC Name
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol
SMILES
[H][C@]1(N)CC[C@]([H])(CNCCN2C(Cl)=CN=C(NCC(F)(F)C3=NC=CC=C3)[C@@]2([H])O)[C@@]([H])(C)N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrazines
Direct parentAminopyrazines
Alternative parentsAminopiperidines; Pyridines and Derivatives; Tertiary Amines; Aminals; Polyamines; Carboxamidines; Dialkylamines; Monoalkylamines; Organochlorides; Organofluorides; Alkyl Fluorides
Substituentspiperidine; pyridine; tertiary amine; secondary amine; amidine; aminal; carboxylic acid amidine; secondary aliphatic amine; polyamine; organonitrogen compound; organofluoride; organochloride; organohalogen; amine; primary amine; primary aliphatic amine; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine 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 + 0.7671
Blood Brain Barrier - 0.8041
Caco-2 permeable - 0.6267
P-glycoprotein substrate Substrate 0.9259
P-glycoprotein inhibitor I Non-inhibitor 0.5778
P-glycoprotein inhibitor II Non-inhibitor 0.6266
Renal organic cation transporter Non-inhibitor 0.5779
CYP450 2C9 substrate Non-substrate 0.5817
CYP450 2D6 substrate Non-substrate 0.7699
CYP450 3A4 substrate Substrate 0.5532
CYP450 1A2 substrate Non-inhibitor 0.7363
CYP450 2C9 substrate Non-inhibitor 0.7513
CYP450 2D6 substrate Non-inhibitor 0.7729
CYP450 2C19 substrate Non-inhibitor 0.7141
CYP450 3A4 substrate Non-inhibitor 0.7034
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8962
Ames test Non AMES toxic 0.6028
Carcinogenicity Non-carcinogens 0.9064
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6903 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9041
hERG inhibition (predictor II) Inhibitor 0.771
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.80e-02 g/lALOGPS
logP0.85ALOGPS
logP0.95ChemAxon
logS-3.8ALOGPS
pKa (strongest acidic)12.14ChemAxon
pKa (strongest basic)9.43ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count5ChemAxon
polar surface area110.83ChemAxon
rotatable bond count8ChemAxon
refractivity124.77ChemAxon
polarizability46.85ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46937077
PubChem Substance99443986
HETC1D
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 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 15:23 / Updated on September 16, 2013 18:06