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]
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
PubChem CID
10390222
ChEBI ID
CHEMBL50880
TTD ID
D0N8WR

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