Details of the Drug

General Information of Drug (ID: DMSTD28)

Drug Name
BDBM50173306
Synonyms CHEMBL3808565; SCHEMBL17525405; BDBM50173306
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 513.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H24FN7O3
IUPAC Name
4-[4-fluoro-3-(2-pyridin-4-ylethylcarbamoyl)phenyl]-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)NCCC3=CC=NC=C3)C(=O)NC4=CC5=C(C=C4)NN=C5
InChI
InChI=1S/C27H24FN7O3/c1-15-23(26(37)33-19-3-5-22-18(12-19)14-31-35-22)24(34-27(38)32-15)17-2-4-21(28)20(13-17)25(36)30-11-8-16-6-9-29-10-7-16/h2-7,9-10,12-14,24H,8,11H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
InChIKey
GJTSGDBPSODHKH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118888923
ChEBI ID
CHEMBL3808565
TTD ID
D0YD7S
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-adrenergic receptor kinase 1 (ADRBK1) TTAZ3MN ARBK1_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.