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
CHEMBL125737
CAS Number
57010-31-8
TTD ID
D0U3SK
VARIDT ID
DR01283
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.