General Information of Drug (ID: DMX98YV)

Drug Name
PMID25656651-Compound-37b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 467.8
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H17ClF3N5O3
IUPAC Name
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(4-fluoro-1H-pyrazol-5-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
Canonical SMILES
C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=C(C=NN4)F
InChI
InChI=1S/C20H17ClF3N5O3/c21-20(23,24)32-14-3-1-12(2-4-14)27-19(31)11-7-15(17-16(22)9-26-28-17)18(25-8-11)29-6-5-13(30)10-29/h1-4,7-9,13,30H,5-6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
InChIKey
NAXNSUPRCUTVTP-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
72545600
TTD ID
D01KIJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fusion protein Bcr-Abl (Bcr-Abl) TTS7G69 BCR_HUMAN-ABL1_HUMAN Inhibitor [1]
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I) TTIV39N BCR_HUMAN-ABL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.