Details of the Drug

General Information of Drug (ID: DMHKUBG)

Drug Name

vesamicol

Synonyms

vesamicol; VESAMICOL HYDROCHLORIDE; 22232-64-0; CHEMBL20943; MLS000554350; 2-(4-Phenyl-piperidin-1-yl)-cyclohexanol; Cyclohexanol, 2-(4-phenyl-1-piperidinyl)-; 2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol; AH-5183; 2-(4-Phenyl-1-piperidinyl)cyclohexanol; SMR000146667; 2-(4-Phenylpiperidino)cyclohexanol; 23965-53-9; V-100; Spectrum_000292; Opera_ID_322; AC1Q7BAI; AC1L1KUQ; Prestwick1_000920; Spectrum3_001861; Prestwick0_000920; Prestwick2_000920; Oprea1_778558; Lopac0_001228; Oprea1_695768; KBioSS_000772; BSPBio_003302; MLS001201728

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

259.399

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H25NO
IUPAC Name: 2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
Canonical SMILES: C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O
InChI: InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5662
ChEBI ID: CHEBI:103974
CAS Number: 22232-64-0
TTD ID: D0I1QF
VARIDT ID: DR00964

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vesicular acetylcholine transporter (SLC18A3)	TTV8KWS	VACHT_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vesicular acetylcholine transporter (SLC18A3)	DTT	SLC18A3	2.53E-01	-0.15	-0.19

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 4759).
2	Vesamicol analogues as sigma ligands. Molecular determinants of selectivity at the vesamicol receptor. Biochem Pharmacol. 1995 Mar 15;49(6):791-7.