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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 9.03
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0

Bioactivity

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B1
- - - 31000 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - 2200-50000 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -40-68
Assay Description Organism Bioactivity Reference
Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake at 20 uM by scintillation counting Homo sapiens -40.3 %
Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 0.6 %
Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake at 20 uM incubated for 5 mins by scintillation counting Homo sapiens 16.2 %
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 67.53 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 70.43 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 46.58 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 12.4 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.18 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.18 %

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
CONTENTS