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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL4099734
TTD ID
D01UIJ
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]
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.