thiotepa   Click here for help

GtoPdb Ligand ID: 7622

Synonyms: Tepadina® | Thioplex®
Approved drug
thiotepa is an approved drug (FDA (1959), EMA (2010))
Compound class: Synthetic organic
Comment: Thiotepa is an organophosphorus DNA alkylating anti-cancer chemotherapeutic [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 50.93
Molecular weight 189.05
XLogP 0.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES S=P(N1CC1)(N1CC1)N1CC1
Isomeric SMILES S=P(N1CC1)(N1CC1)N1CC1
InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
InChI Key FOCVUCIESVLUNU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1959), EMA (2010))
IUPAC Name Click here for help
tris(aziridin-1-yl)-sulfanylidenephosphorane
International Nonproprietary Names Click here for help
INN number INN
881 thiotepa
Synonyms Click here for help
Tepadina® | Thioplex®
Database Links Click here for help
CAS Registry No. 52-24-4
ChEMBL Ligand CHEMBL671
DrugBank Ligand DB04572
DrugCentral Ligand 2638
GtoPdb PubChem SID 223365957
PubChem CID 5453
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Wikipedia ThioTEPA