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
Structure
3D MOL 2D MOL
#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
TTD ID
D0XF1S

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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