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
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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
Bioactivity Comments
Due to the complex and varied nature of nucleic acids we do not include DNA or RNA as targets on this database.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2B6 Hs Inhibitor Inhibition 5.3 pKi - 2
pKi 5.3 (Ki 4.8x10-6 M) [2]