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Identification
NameN-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
Accession NumberDB07665
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 435.403
Monoisotopic: 435.163057534
Chemical FormulaC19H20F3N7O2
InChI KeyInChIKey=STHCHQXQLDMISY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
IUPAC Name
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
SMILES
NC(=N)NOCCNC(=O)CC1=C(C=CC(NCC(F)(F)C2=NC=CC=C2)=C1F)C#N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzonitriles
Direct parentBenzonitriles
Alternative parentsFluorobenzenes; Aryl Fluorides; Pyridines and Derivatives; Secondary Carboxylic Acid Amides; Guanidines; Nitriles; Amidines; Polyamines; Secondary Amines; Carboxylic Acids; Enolates; Organofluorides; Alkyl Fluorides
Substituentsfluorobenzene; aryl fluoride; aryl halide; pyridine; guanidine; secondary carboxylic acid amide; carboxamide group; polyamine; amidine; secondary amine; carboxylic acid derivative; nitrile; enolate; carbonitrile; carboxylic acid; organonitrogen compound; organohalogen; organofluoride; amine; alkyl halide; alkyl fluoride
Classification descriptionThis compound belongs to the benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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 + 0.9451
Blood Brain Barrier + 0.8198
Caco-2 permeable - 0.6037
P-glycoprotein substrate Substrate 0.548
P-glycoprotein inhibitor I Inhibitor 0.6812
P-glycoprotein inhibitor II Inhibitor 0.6526
Renal organic cation transporter Non-inhibitor 0.5621
CYP450 2C9 substrate Non-substrate 0.8517
CYP450 2D6 substrate Non-substrate 0.7831
CYP450 3A4 substrate Non-substrate 0.5164
CYP450 1A2 substrate Non-inhibitor 0.5752
CYP450 2C9 substrate Non-inhibitor 0.6467
CYP450 2D6 substrate Non-inhibitor 0.7772
CYP450 2C19 substrate Non-inhibitor 0.5446
CYP450 3A4 substrate Non-inhibitor 0.5381
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5904
Ames test Non AMES toxic 0.5202
Carcinogenicity Non-carcinogens 0.8619
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6096 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9533
hERG inhibition (predictor II) Inhibitor 0.7616
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.70e-02 g/lALOGPS
logP1.72ALOGPS
logP0.94ChemAxon
logS-4ALOGPS
pKa (strongest acidic)11.28ChemAxon
pKa (strongest basic)9.88ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count5ChemAxon
polar surface area148.94ChemAxon
rotatable bond count10ChemAxon
refractivity127.6ChemAxon
polarizability40.73ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound9867609
PubChem Substance99444136
ChemSpider8043300
HETDKK
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07