ATRASENTAN HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: Salt
UNII: E4G31X93ZA
Parent Compound: ATRASENTAN

Structure
InChI Key IJFUJIFSUKPWCZ-SQMFDTLJSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Endothelin receptor ET-A antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 13.48
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -1.04-34.12

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Kidney Neoplasms 2 D007680 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2106068
EPA CompTox DTXSID20173240
FDA SRS E4G31X93ZA
PubChem 159595
SureChEMBL SCHEMBL1649612
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