ESTRAMUSTINE PHOSPHATE SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII IQ856M1R16
EPA CompTox DTXSID2048953
Parent Compound: ESTRAMUSTINE

Structure

InChI Key IIUMCNJTGSMNRO-VVSKJQCTSA-L
Smiles C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C23H32Cl2NO6P.2Na/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);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30Cl2NNa2O6P
Molecular Weight 564.35
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

Mechanism of Action Action Reference
DNA inhibitor INHIBITOR PubMed DailyMed

Target Conservation

Protein: Estrogen receptor beta
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Cross References

Resources Reference
ChEBI 31562
ChEMBL CHEMBL1200721
FDA SRS IQ856M1R16
KEGG C13031
PubChem 23725080
SureChEMBL SCHEMBL19436
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