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
TTD ID
D05PTF

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.