ESTRAMUSTINE PHOSPHATE SODIUM

/static/temp/default.svg

Search structure


Trade Names	EMCYT
Synonyms	Emcyt Estramustine 17-(dihydrogenphosphate) disodium salt anhydrous Estramustine 17-(dihydrogenphosphate) disodium salt monohydrate Estramustine phosphate sodium Estramustine phosphate sodium hydrate Estramustine phosphate sodium monohydrate Estramustine sodium phosphate RO 21-8837/001 RO-218837-001
Status
Molecule Category	Salt-form
UNII	IQ856M1R16
EPA CompTox	DTXSID2048953
Parent Compound:	ESTRAMUSTINE


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed DailyMed


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

Assay Description	Organism	Bioactivity	Reference
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	33.18 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	8.747 %
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	31562
ChEMBL	CHEMBL1200721
FDA SRS	IQ856M1R16
KEGG	C13031
PubChem	23725080
SureChEMBL	SCHEMBL19436

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).