Details of the Drug

General Information of Drug (ID: DM1PU37)

Drug Name
BDBM50173330
Synonyms CHEMBL3808657; SCHEMBL17525387; BDBM50173330
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 634.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H21F7N6O3
IUPAC Name
4-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
Canonical SMILES
CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)NC4=CC5=C(C=C4)NN=C5
InChI
InChI=1S/C29H21F7N6O3/c1-13-23(26(44)40-19-3-5-22-16(8-19)12-38-42-22)24(41-27(45)39-13)15-2-4-21(30)20(9-15)25(43)37-11-14-6-17(28(31,32)33)10-18(7-14)29(34,35)36/h2-10,12,24H,11H2,1H3,(H,37,43)(H,38,42)(H,40,44)(H2,39,41,45)
InChIKey
VUCAOBMPSJTWFL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118888905
ChEBI ID
CHEMBL3808657
TTD ID
D05PTF
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
G protein-coupled receptor kinase 5 (GRK5) TTTCXO0 GRK5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 G protein-coupled receptor kinase 2 inhibitors and methods for use of the same. US10023564.