Details of the Drug

General Information of Drug (ID: DM0KGHP)

Drug Name

[3H](-)devapamil

Synonyms

(-)-Desmethoxyverapamil; (-)-Devapamil; 4-Desmethoxyverapamil; UNII-99EAI85506; 99EAI85506; 93468-87-2; (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile; AC1L32ZZ; AC1Q4Q2Z; 4-DMV; (-)-H3-Desmethoxyverapamil; GTPL2515; GTPL2517; SCHEMBL10453636; 4-desmethoxyverapamil (4-DMV); ZINC2016058; PDSP2_001070; PDSP1_001086; benzeneacetonitrile, 3,4-dimethoxy-; A-(3-((2-(3-methoxyphenyl)ethyl)methylamino)propyl)-; A-(1-methylethyl)-,(s)-; D888; D 888; D-888; (-)-D888; Desmethoxyverapamil

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

424.6

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H36N2O3
IUPAC Name: (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Canonical SMILES: CC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t26-/m0/s1
InChIKey: VMVKIDPOEOLUFS-SANMLTNESA-N

Cross-matching ID

PubChem CID: 107928
CAS Number: 93468-87-2
TTD ID: D03UJT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav1.1 (CACNA1S)	TT94HRF	CAC1S_HUMAN	Inhibitor (gating inhibitor)	[2]
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C)	TTZIFHC	CAC1C_HUMAN	Inhibitor (gating inhibitor)	[3]
Voltage-gated L-type calcium channel (L-CaC)	TTXHYV6	NOUNIPROTAC	Blocker	[4]

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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: 2515).
2	(-)-[3H]Desmethoxyverapamil, a novel Ca2+ channel probe. Binding characteristics and target size analysis of its receptor in skeletal muscle. FEBS Lett. 1984 Oct 29;176(2):371-7.
3	Pharmacological, radioligand binding, and electrophysiological characteristics of FPL 64176, a novel nondihydropyridine Ca2+ channel activator, in cardiac and vascular preparations. Mol Pharmacol. 1991 Nov;40(5):734-41.
4	Role of apoptosis in the kidney after reperfusion. Orv Hetil. 2008 Feb 17;149(7):305-15.