BERAPROST SODIUM

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Synonyms
Status
Molecule Category Salt-form
UNII 15K99VDU5F
EPA CompTox DTXSID2048585
Parent Compound: BERAPROST

Structure

InChI Key YTCZZXIRLARSET-VJRSQJMHSA-M
Smiles CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[Na+]
InChI
InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29NaO5
Molecular Weight 420.48
AlogP 3.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 86.99
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 17-17 - - -

Cross References

Resources Reference
ChEBI 31270
ChEMBL CHEMBL435883
DrugBank DB05229
FDA SRS 15K99VDU5F
PubChem 23663404
SureChEMBL SCHEMBL22096
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