ATRASENTAN HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII E4G31X93ZA
EPA CompTox DTXSID20173240
Parent Compound: ATRASENTAN

Structure

InChI Key IJFUJIFSUKPWCZ-SQMFDTLJSA-N
Smiles CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl
InChI
InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H39ClN2O6
Molecular Weight 547.09
AlogP 4.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 88.54
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Endothelin receptor ET-A antagonist ANTAGONIST PubMed Wikipedia

Target Conservation

Protein: Endothelin receptor ET-A
Description: Endothelin-1 receptor
Organism : Homo sapiens
P25101 ENSG00000151617

Cross References

Resources Reference
ChEMBL CHEMBL2106068
FDA SRS E4G31X93ZA
PubChem 159595
SureChEMBL SCHEMBL1649612
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