NAV

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

Identification

Generic Name
2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
DrugBank Accession Number
DB07207
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 318.3327
Monoisotopic: 318.1229091
Chemical Formula
C17H14N6O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCoagulation factor VIINot AvailableHumans
UTissue factorNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
6420178
PubChem Substance
99443678
ChemSpider
20139330
BindingDB
50182959
ChEMBL
CHEMBL204997
ZINC
ZINC000016052038
PDBe Ligand
6NH
PDB Entries
2flb / 6x5j

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP2.55Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4.81Chemaxon
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

Targets

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Details1. Coagulation factor VII
Kind
Protein
Organism
Humans
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. [Article]
Details2. Tissue factor
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52