Details of the Drug

General Information of Drug (ID: DM7OVMH)

Drug Name
OPC-21268
Synonyms
Acetamide, N-(3-(4-((4-(3,4-dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)-; Opc 21268; 131631-89-5; Fuscoside; 1-(1-(4-(3-Acetylaminopropoxy)benzoyl)-4-piperidyl)-3,4-dihydro-2(1H)-quinolinone; CHEMBL296908; OPC-1268; N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide; N-(3-(4-(4-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)piperidine-1-carbonyl)phenoxy)propyl)acetamide; ACMC-20mu6h; AC1L3G6H; SCHEMBL3504368; GTPL2196; CTK0H6673; EX-A593
Indication
Disease Entry ICD 11 Status REF
Cardiac disease BA00-BE2Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 449.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H31N3O4
IUPAC Name
N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide
Canonical SMILES
CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43
InChI
InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
InChIKey
KSNUCNRMDYJBKT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
114904
ChEBI ID
CHEMBL296908
CAS Number
131631-89-5
TTD ID
D08ORO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [2]
Vasopressin V1 receptor (V1R) TTPFZJ1 NOUNIPROTAC Antagonist [3]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Antagonist [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiac disease
ICD Disease Classification BA00-BE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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. (Ligand id: 2196).
2 Fuscoside: an anti-inflammatory marine natural product which selectively inhibits 5-lipoxygenase. Part II: Biochemical studies in the human neutrophil. J Pharmacol Exp Ther. 1992 Aug;262(2):874-82.
3 Vasopressin (ADH). Nippon Rinsho. 1992 Dec;50(12):2893-900.
4 Nonpeptide vasopressin receptor antagonists: development of selective and orally active V1a, V2 and V1b receptor ligands. Prog Brain Res. 2002;139:197-210.