Details of the Drug

General Information of Drug (ID: DM7RTQP)

Drug Name
BDBM50173323
Synonyms CHEMBL3808621; SCHEMBL17525424; BDBM50173323
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 534.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H21F3N6O3
IUPAC Name
4-[3-[(2,6-difluorophenyl)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=C(C=CC=C3F)F)C(=O)NC4=CC5=C(C=C4)NN=C5
InChI
InChI=1S/C27H21F3N6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)
InChIKey
YJQKIQOVJOGHMP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118888942
ChEBI ID
CHEMBL3808621
TTD ID
D00YYO
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.