Details of the Drug

General Information of Drug (ID: DMP78JY)

Drug Name
A-770041
Synonyms
A-770041; 869748-10-7; UNII-U9855G2ZPR; U9855G2ZPR; CHEMBL197603; KIN001-111; N-(4-{1-[4-(4-Acetylpiperazin-1-Yl)-Trans-Cyclohexyl]-4-Amino-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide; A 770041; Kinome_3267; 2c0o; MLS006010241; CHEMBL1970879; SCHEMBL15705796; CHEBI:91457; MolPort-039-139-535; C34H39N9O3; 3413AH; ZINC14210723; BDBM50175196; ABP001109; AKOS030526954; ZINC253387967; CS-0057; NCGC00386613-01; NCGC00346955-01; SMR004701317; HY-11011; L2G; 1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-
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): 1 Molecular Weight (mw) 621.7
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H39N9O3
IUPAC Name
N-[4-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
Canonical SMILES
CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=NC=NC(=C4C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)N
InChI
InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)
InChIKey
ZMNWFTYYYCSSTF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549184
ChEBI ID
CHEMBL1970879
CAS Number
869748-10-7
TTD ID
D06WGX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
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
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Proto-oncogene c-Src (SRC) DTT SRC 7.46E-03 -0.2 -1.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of A-770041, a src-family selective orally active lck inhibitor that prevents organ allograft rejection. Bioorg Med Chem Lett. 2006 Jan 1;16(1):118-22.