Details of the Drug

General Information of Drug (ID: DML5S71)

Drug Name

Nexopamil

Synonyms

LU-49938

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

404.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H40N2O3
IUPAC Name: (2S)-5-[hexyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
Canonical SMILES: CCCCCCN(C)CCC[C@@](C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C
InChI: InChI=1S/C24H40N2O3/c1-8-9-10-11-14-26(4)15-12-13-24(18-25,19(2)3)20-16-21(27-5)23(29-7)22(17-20)28-6/h16-17,19H,8-15H2,1-7H3/t24-/m0/s1
InChIKey: SKDZEFVVFACNLS-DEOSSOPVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2 receptor (5HT2R)	TTYSN63	NOUNIPROTAC	Modulator	[1]
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Blocker	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition by the combined Ca2+ and 5-HT2 receptor antagonist nexopamil (LU 49938) of intracoronary thrombus formation in a canine model of arterial stenosis and intimal damage. J Cardiovasc Pharmacol. 1993 Nov;22(5):687-94.