Details of the Drug

General Information of Drug (ID: DMPQ2L9)

• Drug Name: 936563-93-8
• Synonyms: SCHEMBL793463; SCHEMBL793304; SCHEMBL201745; SCHEMBL460731; SCHEMBL201744; CHEMBL3647967; CHEMBL3912266; BDBM97672; BDBM191614; 936563-93-8; US9181263, 10; US8476284, 40; 2-PropenaMide,N-[cis-4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]cyclohexyl]
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 454.5
  Topological Polar Surface Area (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H26N6O2
  IUPAC Name: N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
  Canonical SMILES: C=CC(=O)NC1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
  InChI: InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)
  InChIKey: SSDFTYWIYVWCIE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24821881
  TTD ID: D02DJP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase CSK (CSK)	TTX6F0Q	CSK_HUMAN	Inhibitor	[1]

References

• [1] Inhibitors of bruton's tyrosine kinase for the treatment of solid tumors. US9278100.
• [2] Discovery of type II inhibitors of TGFbeta-activated kinase 1 (TAK1) and mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2). J Med Chem. 2015 Jan 8;58(1):183-96.