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
• #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: CHEBI:91457
  CAS Number: 869748-10-7
  TTD ID: D06WGX

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 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

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.