Details of the Drug

General Information of Drug (ID: DMSR91U)

Drug Name

AVE0118

Synonyms

UNII-Q1B712V03A; AVE-0118; CHEMBL1671897; Q1B712V03A; 498577-53-0; CHDSRMIDIQABTP-UHFFFAOYSA-N; SCHEMBL498292; ZINC3986746; BDBM50417943; SB17438; NCGC00386732-01; (1,1'-Biphenyl)-2-carboxamide, 2'-((((4-methoxyphenyl)acetyl)amino)methyl)-N-(2-(3-pyridinyl)ethyl)-; 2'-((2-(4-Methoxyphenyl)acetylamino)methyl)biphenyl-2-carboxylic acid (2-pyridin-3-yl-ethyl)amide; (1,1'-Biphenyl)-2-carboxamide, 2'-(((2-(4-methoxyphenyl)acetyl)amino)methyl)-N-(2-(3-pyridinyl)ethyl)-

Indication

Disease Entry	ICD 11	Status	REF
Obstructive sleep apnea	7A41	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

479.6

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H29N3O3
IUPAC Name: 2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-pyridin-3-ylethyl)benzamide
Canonical SMILES: COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CN=CC=C4
InChI: InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
InChIKey: CHDSRMIDIQABTP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9811357
CAS Number: 498577-53-0
TTD ID: D07LWK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800019047)
2	Neurogenic contraction induced by the antiarrhythmic compound, AVE 0118, in rat small mesenteric arteries.Basic Clin Pharmacol Toxicol.2014 Oct;115(4):315-20.