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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 435.403
Monoisotopic: 435.163057534
Chemical FormulaC19H20F3N7O2
InChI KeySTHCHQXQLDMISY-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • Phenylalkylamine
  • Substituted aniline
  • Benzonitrile
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Halobenzene
  • Fluorobenzene
  • Aniline
  • Pyridine
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Guanidine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Imine
  • Carbonyl group
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9451
Blood Brain Barrier+0.8198
Caco-2 permeable-0.6037
P-glycoprotein substrateSubstrate0.548
P-glycoprotein inhibitor IInhibitor0.6812
P-glycoprotein inhibitor IIInhibitor0.6526
Renal organic cation transporterNon-inhibitor0.5621
CYP450 2C9 substrateNon-substrate0.8517
CYP450 2D6 substrateNon-substrate0.7831
CYP450 3A4 substrateNon-substrate0.5164
CYP450 1A2 substrateNon-inhibitor0.5752
CYP450 2C9 substrateNon-inhibitor0.6467
CYP450 2D6 substrateNon-inhibitor0.7772
CYP450 2C19 substrateNon-inhibitor0.5446
CYP450 3A4 substrateNon-inhibitor0.5381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5904
Ames testNon AMES toxic0.5202
CarcinogenicityNon-carcinogens0.8619
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9533
hERG inhibition (predictor II)Inhibitor0.7616
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.047 mg/mLALOGPS
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 Area148.94 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity127.6 m3·mol-1ChemAxon
Polarizability40.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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 15:24 / Updated on September 16, 2013 18:07