NAV

5-phenyl-1H-indazol-3-amine

Identification

Generic Name
5-phenyl-1H-indazol-3-amine
DrugBank Accession Number
DB07161
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 209.2465
Monoisotopic: 209.095297367
Chemical Formula
C13H11N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase JAK2Not 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 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
PubChem Compound
11492186
PubChem Substance
99443632
ChemSpider
9666992
BindingDB
50254831
ChEMBL
CHEMBL500779
ZINC
ZINC000039187975
PDBe Ligand
5B2
PDB Entries
3e63

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 Solubility0.134 mg/mLALOGPS
logP2.92ALOGPS
logP2.71Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.28Chemaxon
pKa (Strongest Basic)3.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area54.7 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.22 m3·mol-1Chemaxon
Polarizability22.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.9493
Caco-2 permeable+0.5783
P-glycoprotein substrateNon-substrate0.6986
P-glycoprotein inhibitor INon-inhibitor0.9334
P-glycoprotein inhibitor IINon-inhibitor0.9082
Renal organic cation transporterNon-inhibitor0.8525
CYP450 2C9 substrateNon-substrate0.8926
CYP450 2D6 substrateNon-substrate0.895
CYP450 3A4 substrateNon-substrate0.7084
CYP450 1A2 substrateInhibitor0.7577
CYP450 2C9 inhibitorNon-inhibitor0.6265
CYP450 2D6 inhibitorNon-inhibitor0.9453
CYP450 2C19 inhibitorInhibitor0.5641
CYP450 3A4 inhibitorInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.807
Ames testNon AMES toxic0.5247
CarcinogenicityNon-carcinogens0.7554
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2269 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9629
hERG inhibition (predictor II)Non-inhibitor0.7481
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-MSsplash10-0a59-0920000000-901d11298598cade1ac9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-996ac75449ae3886dd79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-a41dd2a21240539374ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-17ad35592b82947f4933
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0690000000-7b34e486feec485bd333
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0900000000-1dec8c215e3850d549db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-0900000000-e0c07a837522354d0ebd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.10306
predicted
DeepCCS 1.0 (2019)
[M+H]+149.49863
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.41115
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Tyrosine-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
  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