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Identification
Name2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
Accession NumberDB07207
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 318.3327
Monoisotopic: 318.1229091
Chemical FormulaC17H14N6O
InChI KeyCKSIVONWCYACAP-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
IUPAC Name
2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
SMILES
NC(=N)C1=CC=C2NC(=NC2=C1)C1=NNC(=C1O)C1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsBenzimidazoles; Benzene and Substituted Derivatives; Imidazoles; Carboxamidines; Polyamines
Substituentsbenzimidazole; benzene; imidazole; carboxylic acid amidine; amidine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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 + 0.9925
Blood Brain Barrier + 0.8596
Caco-2 permeable - 0.6414
P-glycoprotein substrate Non-substrate 0.5687
P-glycoprotein inhibitor I Non-inhibitor 0.9461
P-glycoprotein inhibitor II Non-inhibitor 0.9322
Renal organic cation transporter Non-inhibitor 0.7738
CYP450 2C9 substrate Non-substrate 0.7521
CYP450 2D6 substrate Non-substrate 0.8114
CYP450 3A4 substrate Non-substrate 0.6548
CYP450 1A2 substrate Inhibitor 0.8909
CYP450 2C9 substrate Non-inhibitor 0.7556
CYP450 2D6 substrate Inhibitor 0.6628
CYP450 2C19 substrate Inhibitor 0.8283
CYP450 3A4 substrate Non-inhibitor 0.7927
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7227
Ames test Non AMES toxic 0.5178
Carcinogenicity Non-carcinogens 0.8603
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5973 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9453
hERG inhibition (predictor II) Non-inhibitor 0.7116
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0324ALOGPS
logP2.2ALOGPS
logP2.38ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.85ChemAxon
pKa (Strongest Basic)11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity112.05 m3·mol-1ChemAxon
Polarizability34.56 Å3ChemAxon
Number of Rings4ChemAxon
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 Compound6420178
PubChem Substance99443678
ChemSpider20139330
HET6NH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Coagulation factor VII

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor VII P08709 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. Tissue factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tissue factor P13726 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 15:19 / Updated on September 16, 2013 18:05