THIOTEPA

Search structure
Trade Names:
Synonyms:
Status: Approved (1959)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01AC01
UNII: 905Z5W3GKH

Structure
InChI Key FOCVUCIESVLUNU-UHFFFAOYSA-N
Smile 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

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 0.53 - EXP
Henry's Law Constant 2.83E-10 atm-m3/mole EST
Atmospheric OH Rate Constant 7.23E-11 cm3/molecule-sec EST
Melting Point 51.5 deg C EXP
Water Solubility 1.90E+05 mg/L EXP
Vapor Pressure 8.45E-03 mm Hg EST

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA 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
- - - - 1-70

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Leukemia 3 D007938 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Neuroblastoma 3 D009447 ClinicalTrials
Medulloblastoma 3 D008527 ClinicalTrials
Brain Neoplasms 3 D001932 ClinicalTrials
Neuroectodermal Tumors, Primitive 3 D018242 ClinicalTrials
Retinoblastoma 3 D012175 ClinicalTrials
Central Nervous System Neoplasms 3 D016543 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Graft vs Host Disease 3 D006086 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Myeloproliferative Disorders 2 D009196 ClinicalTrials
Hematologic Diseases 2 D006402 ClinicalTrials
Ganglioneuroblastoma 2 D018305 ClinicalTrials
Myeloproliferative Disorders 2 D009196 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Osteosarcoma 2 D012516 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 2 D015464 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Breast Neoplasms, Male 2 D018567 ClinicalTrials
Inflammatory Breast Neoplasms 2 D058922 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Anemia, Sickle Cell 2 D000755 ClinicalTrials
Primary Myelofibrosis 2 D055728 ClinicalTrials
Kidney Neoplasms 1 D007680 ClinicalTrials
Chordoma 1 D002817 ClinicalTrials
Anemia 1 D000740 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials
Severe Combined Immunodeficiency 1 D016511 ClinicalTrials
Liver Neoplasms 1 D008113 ClinicalTrials
Neoplasms, Germ Cell and Embryonal 1 D009373 ClinicalTrials
Crohn Disease 1 D003424 ClinicalTrials
Peritoneal Neoplasms 1 D010534 ClinicalTrials
Wiskott-Aldrich Syndrome 1 D014923 ClinicalTrials
Fallopian Tube Neoplasms 1 D005185 ClinicalTrials
Neoplasms, Neuroepithelial 0 D018302 ClinicalTrials

Related Entries

Scaffolds

Side Effects from Label

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Infections and infestations
18.46
Respiratory, thoracic and mediastinal disorders
12.31
Vascular disorders
12.31
Renal and urinary disorders
9.23
Blood and lymphatic system disorders
7.69
Investigations
6.15
Hepatobiliary disorders
4.62
Immune system disorders
4.62
Injury, poisoning and procedural complications
4.62
Cardiac disorders
3.08
General disorders and administration site conditions
3.08
Metabolism and nutrition disorders
3.08
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
3.08

Cross References

Resources Reference
CAS NUMBER 52-24-4
ChEBI 9570
ChEMBL CHEMBL671
DrugBank DB04572
DrugCentral 2638
EPA CompTox DTXSID0021339
FDA SRS 905Z5W3GKH
Human Metabolome Database HMDB0015576
Guide to Pharmacology 7622
KEGG C07641
PubChem 5453
SureChEMBL SCHEMBL4760
ZINC ZINC000001530867
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