Details of the Drug

General Information of Drug (ID: DMVT6Y3)

Drug Name
AP-24163
Synonyms
AP-24163; CHEMBL539433; 926922-16-9; 3-{(E)-2-[6-(Cyclopropylamino)-9h-Purin-9-Yl]ethenyl}-4-Methyl-N-[3-(4-Methyl-1h-Imidazol-1-Yl)-5-(Trifluoromethyl)phenyl]benzamide; Benzamide,3-[(1E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-; 3kfa; SCHEMBL4129401; SCHEMBL4129397; ZINC42919869; BDBM50294011; AP24163; KB-74929; 3-(2-(6-(cyclopropylamino)-9H-purin-9-yl)vinyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 558.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H25F3N8O
IUPAC Name
3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)/C=C/N4C=NC5=C(N=CN=C54)NC6CC6
InChI
InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
InChIKey
XQBYDVRVYRYLCH-BQYQJAHWSA-N
Cross-matching ID
PubChem CID
44517649
ChEBI ID
CHEMBL539433
TTD ID
D0D3RL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I) TTIV39N BCR_HUMAN-ABL1_HUMAN Inhibitor [2]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 9-(Arenethenyl)purines as dual Src/Abl kinase inhibitors targeting the inactive conformation: design, synthesis, and biological evaluation. J Med Chem. 2009 Aug 13;52(15):4743-56.
2 Discovery of 3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide (AP2453... J Med Chem. 2010 Jun 24;53(12):4701-19.