Details of the Drug

General Information of Drug (ID: DMM1I8R)

Drug Name
Indazole derivative 5
Synonyms PMID25656651-Compound-35
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 386.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 2.5 - 6.1 hours [1]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 160 L []
Chemical Identifiers
Formula
C22H18N4OS
IUPAC Name
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
Canonical SMILES
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
InChI
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
InChIKey
RITAVMQDGBJQJZ-FMIVXFBMSA-N
Cross-matching ID
PubChem CID
6450551
ChEBI ID
CHEBI:66910
CAS Number
319460-85-0
TTD ID
D0MX5B
ACDINA ID
D00053
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ABL T315I mutant (ABL T315I) TTZJTWA ABL1_HUMAN Inhibitor [2]
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I) TTIV39N BCR_HUMAN-ABL1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.