Details of the Drug

General Information of Drug (ID: DMMSHX4)

• Drug Name: US9623028, Compound 79
• Synonyms: SCHEMBL15882853; CHEMBL4093026; US9623028, Compound 79; BDBM317465; 4-(4-(cyclopentyloxy)-5-(4- (methylcarbamoyl)phenyl)-7H- pyrrolo[2,3-d]pyrimidin-2- ylamino)-3-methoxy-N- methylbenzamide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 514.6
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H30N6O4
  IUPAC Name: 4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
  Canonical SMILES: CNC(=O)C1=CC=C(C=C1)C2=CNC3=C2C(=NC(=N3)NC4=C(C=C(C=C4)C(=O)NC)OC)OC5CCCC5
  InChI: InChI=1S/C28H30N6O4/c1-29-25(35)17-10-8-16(9-11-17)20-15-31-24-23(20)27(38-19-6-4-5-7-19)34-28(33-24)32-21-13-12-18(26(36)30-2)14-22(21)37-3/h8-15,19H,4-7H2,1-3H3,(H,29,35)(H,30,36)(H2,31,32,33,34)
  InChIKey: YMYOREROCXXANC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 77846902
  ChEBI ID: CHEMBL4093026
  TTD ID: D0XF1S
• 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
Calmodulin-dependent kinase II (CAMKK2)	TTV298Y	KKCC2_HUMAN	Inhibitor	[1]

References

• [1] Methods of treating a cancer using substituted pyrrolopyrimidine compounds, compositions thereof. US9623028.