Details of the Drug

General Information of Drug (ID: DM3MK8S)

Drug Name

[3H]vesamicol

Synonyms

[3H]-vesamicol

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)

261.39

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: 4-phenyl-1-(2-tritiooxycyclohexyl)piperidine
Canonical SMILES: [3H]OC1CCCCC1N2CCC(CC2)C3=CC=CC=C3
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/i19T
InChIKey: YSSBJODGIYRAMI-SETVJMCQSA-N

Cross-matching ID

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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)

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: 4758).
2	Active transport of acetylcholine by the human vesicular acetylcholine transporter. J Biol Chem. 1996 Nov 1;271(44):27229-32.