Details of the Drug

General Information of Drug (ID: DMHB6UY)

Drug Name

S-9947

Synonyms

S9947; CHEMBL148159; AC1LCVHN; CHEBI:34965; 2'-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide; SureCN498662; S-9947; SCHEMBL498662; GTPL2562; FLOLVFLAXFXKBU-UHFFFAOYSA-N; MolPort-042-665-732; CHEBI:342860; ZINC1491423; BDBM50123508; NCGC00386602-01; C13771; benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate; benzyl N-[[2-[2-[2-(2-pyridyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate; [2''-(2-Pyridin-2-yl-ethylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl este

Indication

Disease Entry	ICD 11	Status	REF
Atrial fibrillation	BC81.3	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

465.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H27N3O3
IUPAC Name: benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4
InChI: InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChIKey: FLOLVFLAXFXKBU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 656730
ChEBI ID: CHEBI:34965
TTD ID: D07VWP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv1.5 (KCNA5)	TTW0CMT	KCNA5_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 2562).
2	New antiarrhythmic agents for atrial fibrillation and atrial flutter. Expert Opin Emerg Drugs. 2005 May;10(2):311-22.