Details of the Drug

General Information of Drug (ID: DM6F7M2)

• Drug Name: US9623028, Compound 101
• Synonyms: SCHEMBL15880506; CHEMBL4099734; BDBM317468; US9623028, Compound 101; 4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6-yl)-7H- pyrrolo[2,3-d]pyrimidin-2- ylamino)-N-(2-hydroxyethyl)-3- methoxybenzamide
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 542.6
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C29H30N6O5
  IUPAC Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
  Canonical SMILES: CC1=NC2=C(O1)C=C(C=C2)C3=CNC4=C3C(=NC(=N4)NC5=C(C=C(C=C5)C(=O)NCCO)OC)OC6CCCC6
  InChI: InChI=1S/C29H30N6O5/c1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36/h7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35)
  InChIKey: DUZMKFLMNMTYDM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 90285039
  TTD ID: D01UIJ

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.