TREOSULFAN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01AB02
UNII: CO61ER3EPI

Structure
InChI Key YCPOZVAOBBQLRI-WDSKDSINSA-N
Smile CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O
InChI
InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O8S2
Molecular Weight 278.3
AlogP -2.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 127.2
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) -3.350 - EST
Henry's Law Constant 6.90E-16 atm-m3/mole EST
Atmospheric OH Rate Constant 2.30E-11 cm3/molecule-sec EST
Water Solubility 1.00E+06 mg/L EST
Vapor Pressure 3.80E-10 mm Hg EST

Pharmacology

Action Mechanism of Action Reference
CROSS-LINKING AGENT DNA cross-linking agent
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 6.299
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 2-19.06

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sarcoma, Ewing 3 D012512 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Myelodysplastic Syndromes 3 D009190 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Bone Marrow Failure Disorders 2 D000080983 ClinicalTrials
Shwachman-Diamond Syndrome 2 D000081003 ClinicalTrials
Hemoglobinuria 2 D006456 ClinicalTrials
Nijmegen Breakage Syndrome 2 D049932 ClinicalTrials
Hodgkin Disease 2 D006689 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Graft vs Host Disease 2 D006086 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 299-75-2
ChEBI 82557
ChEMBL CHEMBL455186
DrugBank DB11678
DrugCentral 2718
FDA SRS CO61ER3EPI
Guide to Pharmacology 8281
KEGG C19557
PubChem 9882105
SureChEMBL SCHEMBL5399430
ZINC ZINC000001671094
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