Details of the Drug

General Information of Drug (ID: DMNFKVW)

Drug Name
BR-4628
Indication
Disease Entry ICD 11 Status REF
Heart failure BD10-BD13 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H23NO5
IUPAC Name
ethyl (4R)-5-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate
Canonical SMILES
CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C
InChI
InChI=1S/C22H23NO5/c1-6-27-22(26)19-13(4)23-12(3)18(14(5)24)20(19)16-9-7-8-15-17(25)10-11(2)28-21(15)16/h7-10,20,23H,6H2,1-5H3/t20-/m1/s1
InChIKey
DXCPBIXBBLLGOZ-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
60168629
TTD ID
D0OH2H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mineralocorticoid receptor (MR) TT26PHO MCR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Heart failure
ICD Disease Classification BD10-BD13
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Mineralocorticoid receptor (MR) DTT NR3C2 7.31E-01 -5.31E-04 -1.53E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800027127)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 626).