THIOTEPA

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01AC01
UNII 905Z5W3GKH
EPA CompTox DTXSID0021339

Structure

InChI Key FOCVUCIESVLUNU-UHFFFAOYSA-N
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N3PS
Molecular Weight 189.22
AlogP 0.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.03
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0

Pharmacology

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -40.3-70.43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 67.53-70.43
Homo sapiens
- - - - -40.3-16.2

Cross References

Resources Reference
ChEBI 9570
ChEMBL CHEMBL671
DrugBank DB04572
DrugCentral 2638
FDA SRS 905Z5W3GKH
Human Metabolome Database HMDB0015576
Guide to Pharmacology 7622
KEGG C07641
PubChem 5453
SureChEMBL SCHEMBL4760
ZINC ZINC000001530867
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