Details of the Drug

General Information of Drug (ID: DMCN2B8)

Drug Name
TMB-8
Synonyms
TMB-8; 8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate; TMB 8; 57818-92-5; TM-8; 8-(N,N-Diethylamino)octyl-3,4,5-trimethoxybenzoate; 3,4,5-Trimethoxybenzoic acid, 8-(diethylamino)octyl ester; C22H37NO5; AC1L1KGS; AC1Q67GP; Lopac-861804; Lopac0_000022; BSPBio_001503; GTPL4323; CHEMBL258764; SCHEMBL2173737; CTK5A7496; DTXSID70206532; CHEBI:107633; HMS1989L05; HMS1791L05; HMS3402L05; 53464-72-5 (hydrochloride); ZINC3875139; EI-110; AKOS030559942; MCULE-5343453436; CCG-204118; NCGC00162047-03; NCGC00162047-01; NCGC00014998-06
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): 1 Molecular Weight (mw) 395.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H37NO5
IUPAC Name
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
Canonical SMILES
CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChIKey
IBQMHBGFMLHHLE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5494
ChEBI ID
CHEBI:107633
CAS Number
57818-92-5
TTD ID
D01WXA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Blocker (channel blocker) [2]
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
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
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: 4323).
2 Characterization of interaction of 3,4,5-trimethoxybenzoic acid 8-(diethylamino)octyl ester with Torpedo californica nicotinic acetylcholine receptor and 5-hydroxytryptamine3 receptor. J Pharmacol Exp Ther. 1999 Jul;290(1):129-35.