2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
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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
- 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
Target Actions Organism UCoagulation factor VII Not Available Humans UTissue factor Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 6420178
- PubChem Substance
- 99443678
- ChemSpider
- 20139330
- BindingDB
- 50182959
- ChEMBL
- CHEMBL204997
- ZINC
- ZINC000016052038
- PDBe Ligand
- 6NH
- PDB Entries
- 2flb / 6x5j
Clinical Trials
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
Property Value Source Water Solubility 0.0324 mg/mL ALOGPS logP 2.2 ALOGPS logP 2.55 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.81 Chemaxon pKa (Strongest Basic) 11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 112.05 m3·mol-1 Chemaxon Polarizability 34.56 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.7556 CYP450 2D6 inhibitor Inhibitor 0.6628 CYP450 2C19 inhibitor Inhibitor 0.8283 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsCoagulation 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
- 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]
2. DetailsTissue 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
- 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