5-phenyl-1H-indazol-3-amine
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Identification
- Generic Name
- 5-phenyl-1H-indazol-3-amine
- DrugBank Accession Number
- DB07161
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.2465
Monoisotopic: 209.095297367 - Chemical Formula
- C13H11N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase JAK2 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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrazoles
- Sub Class
- Indazoles
- Direct Parent
- Indazoles
- Alternative Parents
- Imidolactams / Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzopyrazole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Indazole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZCUSNQPYUNLATP-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)
- IUPAC Name
- 5-phenyl-1H-indazol-3-amine
- SMILES
- NC1=NNC2=CC=C(C=C12)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11492186
- PubChem Substance
- 99443632
- ChemSpider
- 9666992
- BindingDB
- 50254831
- ChEMBL
- CHEMBL500779
- ZINC
- ZINC000039187975
- PDBe Ligand
- 5B2
- PDB Entries
- 3e63
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 0.134 mg/mL ALOGPS logP 2.92 ALOGPS logP 2.71 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.28 Chemaxon pKa (Strongest Basic) 3.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 54.7 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 66.22 m3·mol-1 Chemaxon Polarizability 22.88 Å3 Chemaxon Number of Rings 3 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 + 0.9962 Blood Brain Barrier + 0.9493 Caco-2 permeable + 0.5783 P-glycoprotein substrate Non-substrate 0.6986 P-glycoprotein inhibitor I Non-inhibitor 0.9334 P-glycoprotein inhibitor II Non-inhibitor 0.9082 Renal organic cation transporter Non-inhibitor 0.8525 CYP450 2C9 substrate Non-substrate 0.8926 CYP450 2D6 substrate Non-substrate 0.895 CYP450 3A4 substrate Non-substrate 0.7084 CYP450 1A2 substrate Inhibitor 0.7577 CYP450 2C9 inhibitor Non-inhibitor 0.6265 CYP450 2D6 inhibitor Non-inhibitor 0.9453 CYP450 2C19 inhibitor Inhibitor 0.5641 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.807 Ames test Non AMES toxic 0.5247 Carcinogenicity Non-carcinogens 0.7554 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2269 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9629 hERG inhibition (predictor II) Non-inhibitor 0.7481
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a59-0920000000-901d11298598cade1ac9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-996ac75449ae3886dd79 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-a41dd2a21240539374ca Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-17ad35592b82947f4933 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-0690000000-7b34e486feec485bd333 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0900000000-1dec8c215e3850d549db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-0900000000-e0c07a837522354d0ebd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.10306 predictedDeepCCS 1.0 (2019) [M+H]+ 149.49863 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.41115 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase JAK2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh2 domain binding
- Specific Function
- Non-receptor tyrosine kinase involved in various processes such as cell growth, development, differentiation or histone modifications. Mediates essential signaling events in both innate and adaptiv...
- Gene Name
- JAK2
- Uniprot ID
- O60674
- Uniprot Name
- Tyrosine-protein kinase JAK2
- Molecular Weight
- 130672.475 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