Details of the Drug

General Information of Drug (ID: DMCILV7)

Drug Name

aminobenzovesamicol

Synonyms

compound 11 [PMID: :7702637]; M-iodobenzyltrozamicol

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)

476.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H29IN2O
IUPAC Name: (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
Canonical SMILES: C1CN(C[C@H]([C@@H]1O)N2CCC(CC2)C3=CC=CC=C3)CC4=CC(=CC=C4)I
InChI: InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
InChIKey: UBVKSFDICLMPLH-DHIUTWEWSA-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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

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