Details of the Drug

General Information of Drug (ID: DMWSI0H)

Drug Name
Tiapamil
Synonyms ORE-5002; Tiapamil (CNS disease); Tiapamil (CNS disease), Ore Pharmaceuticals
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 555.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H37NO8S2
IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine
Canonical SMILES
CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3
InChIKey
ZROUQTNYPCANTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42107
ChEBI ID
CHEBI:35016
CAS Number
57010-31-8
TTD ID
D0U3SK
VARIDT ID
DR01283

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Acetylcholinesterase (ACHE) OT2H8HG6 ACES_HUMAN Protein Interaction/Cellular Processes [3]
Cholinesterase (BCHE) OTOH3WQ9 CHLE_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
3 Weak inhibitors protect cholinesterases from strong inhibitors (paraoxon): in vitro effect of tiapride. J Appl Toxicol. 2005 Nov-Dec;25(6):562-7. doi: 10.1002/jat.1097.