ESTRAMUSTINE PHOSPHATE

Search structure
Synonyms:
Status: Approved (1981)
Entry Type: Small molecule
Molecule Category: Salt Prodrug
UNII: MUZ9585Y7B
Parent Compound: ESTRAMUSTINE

Structure
InChI Key ADFOJJHRTBFFOF-RBRWEJTLSA-N
Smile C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChI
InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H32Cl2NO6P
Molecular Weight 520.39
AlogP 5.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 96.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 17100 8400 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
CAS NUMBER 4891-15-0
ChEBI 68643
ChEMBL CHEMBL1756
DrugBank DB14674
DrugCentral 1066
EPA CompTox DTXSID7048667
FDA SRS MUZ9585Y7B
PubChem 259329
SureChEMBL SCHEMBL234749
ZINC ZINC000003938713
CONTENTS