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
TTD ID
D00YYO

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.