Details of the Drug

General Information of Drug (ID: DMXP073)

Drug Name
CQ7
Synonyms
cc-671; 1618658-88-0; CC671; 4-{[4-(Cyclopentyloxy)-5-(2-Methyl-1,3-Benzoxazol-6-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl]amino}-3-Methoxy-N-Methylbenzamide; SCHEMBL16476100; CHEMBL4062218; US9623028, Compound 38; BDBM317462; EX-A1868; CS-8218; 4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide; HY-108709; 4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6-yl)-7H- pyrrolo[2,3-d]pyrimidin-2- ylamino)-3-methoxy-N- methylbenzamide; CQ7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 512.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H28N6O4
IUPAC Name
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
Canonical SMILES
CC1=NC2=C(O1)C=C(C=C2)C3=CNC4=C3C(=NC(=N4)NC5=C(C=C(C=C5)C(=O)NC)OC)OC6CCCC6
InChI
InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
InChIKey
CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117881270
ChEBI ID
CHEMBL4062218
TTD ID
D0PO8N
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.