Details of the Drug

General Information of Drug (ID: DMGJQVI)

Drug Name

GS-6615

Synonyms

Eleclazine; 1443211-72-0; GS-6615; UNII-PUY08529FK; PUY08529FK; 4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethoxy)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one; Eleclazine [INN]; Eleclazine [USAN:INN]; Eleclazine (USAN/INN); Eleclazine(GS-6615); GTPL8413; CHEMBL3707392; SCHEMBL14480722; MolPort-044-723-855; YNUAEEJQYHYLMS-UHFFFAOYSA-N; GS6615; ZINC206191652; AKOS030627706; DB12394; SB19622; KS-000006B4; 1,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-4-(2-pyrimidinylmethyl)-7-(4-(trifluoromethoxy)phenyl)-; AS-35245; J3.563.176C

Indication

Disease Entry	ICD 11	Status	REF
Ischemic heart disease	BA40-BA6Z	Phase 3	[1]
Long QT syndrome	BC65.0	Phase 3	[2]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

415.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H16F3N3O3
IUPAC Name: 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
Canonical SMILES: C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1CC4=NC=CC=N4
InChI: InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChIKey: YNUAEEJQYHYLMS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 71183216
CAS Number: 1443211-72-0
DrugBank ID: DB12394
TTD ID: D0A4UC
VARIDT ID: DR00752

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Late inward sodium current (LISC)	TT40BO8	NOUNIPROTAC	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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: 8413).
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Clinical pipeline report, company report or official report of Gilead.