General Information of Drug (ID: DMCKAON)

Drug Name
PMID25656651-Compound-21a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 472.9
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H21ClN6O2
IUPAC Name
2-chloro-6-methyl-N'-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]benzohydrazide
Canonical SMILES
CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)NC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C25H21ClN6O2/c1-15-8-9-17(23(33)31-32-24(34)22-16(2)5-3-7-19(22)26)13-21(15)30-25-28-12-10-20(29-25)18-6-4-11-27-14-18/h3-14H,1-2H3,(H,31,33)(H,32,34)(H,28,29,30)
InChIKey
RCYQHUIWHIZRQI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44225624
TTD ID
D0D3FB

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]
Platelet-derived growth factor receptor beta (PDGFRB) TTI7421 PGFRB_HUMAN Inhibitor [1]
Tyrosine-protein kinase Kit (KIT) TTX41N9 KIT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase Kit (KIT) DTT KIT 2.06E-01 -0.1 -0.14
Platelet-derived growth factor receptor beta (PDGFRB) DTT PDGFRB 5.35E-10 0.36 0.89
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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