2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

Identification

Name
2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
Accession Number
DB07207
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 318.3327
Monoisotopic: 318.1229091
Chemical Formula
C17H14N6O
InChI Key
CKSIVONWCYACAP-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCoagulation factor VIINot AvailableHuman
UTissue factorNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6420178
PubChem Substance
99443678
ChemSpider
20139330
BindingDB
50182959
ChEMBL
CHEMBL204997
HET
6NH
PDB Entries
2flb

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0324 mg/mLALOGPS
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
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9925
Blood Brain Barrier+0.8596
Caco-2 permeable-0.6414
P-glycoprotein substrateNon-substrate0.5687
P-glycoprotein inhibitor INon-inhibitor0.9461
P-glycoprotein inhibitor IINon-inhibitor0.9322
Renal organic cation transporterNon-inhibitor0.7738
CYP450 2C9 substrateNon-substrate0.7521
CYP450 2D6 substrateNon-substrate0.8114
CYP450 3A4 substrateNon-substrate0.6548
CYP450 1A2 substrateInhibitor0.8909
CYP450 2C9 inhibitorNon-inhibitor0.7556
CYP450 2D6 inhibitorInhibitor0.6628
CYP450 2C19 inhibitorInhibitor0.8283
CYP450 3A4 inhibitorNon-inhibitor0.7927
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7227
Ames testNon AMES toxic0.5178
CarcinogenicityNon-carcinogens0.8603
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5973 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9453
hERG inhibition (predictor II)Non-inhibitor0.7116
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Benzimidazoles / Benzene and substituted derivatives / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Phenylpyrazole / Benzimidazole / Monocyclic benzene moiety / Benzenoid / Imidazole / Heteroaromatic compound / Carboximidamide / Amidine / Carboxylic acid amidine / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, o...
Gene Name
F7
Uniprot ID
P08709
Uniprot Name
Coagulation factor VII
Molecular Weight
51593.465 Da
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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protease binding
Specific Function
Initiates blood coagulation by forming a complex with circulating factor VII or VIIa. The [TF:VIIa] complex activates factors IX or X by specific limited protolysis. TF plays a role in normal hemos...
Gene Name
F3
Uniprot ID
P13726
Uniprot Name
Tissue factor
Molecular Weight
33067.3 Da
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:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 01, 2017 15:47