Details of the Drug

General Information of Drug (ID: DM5JSXI)

• Drug Name: A-641359
• Synonyms: CHEMBL381203; A-641359; N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide; N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide; SCHEMBL4822105; BDBM50175207

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); 580.7
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C32H36N8O3
  IUPAC Name: N-[4-[4-amino-1-[1-(oxan-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
  Canonical SMILES: CN1C2=CC=CC=C2C=C1C(=O)NC3=C(C=C(C=C3)C4=NN(C5=NC=NC(=C45)N)C6CCN(CC6)C7CCOCC7)OC
  InChI: InChI=1S/C32H36N8O3/c1-38-25-6-4-3-5-20(25)17-26(38)32(41)36-24-8-7-21(18-27(24)42-2)29-28-30(33)34-19-35-31(28)40(37-29)23-9-13-39(14-10-23)22-11-15-43-16-12-22/h3-8,17-19,22-23H,9-16H2,1-2H3,(H,36,41)(H2,33,34,35)
  InChIKey: CMFPSTWYLODPNE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9549185
  TTD ID: D03AER

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]

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

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.