Atrasentan HydrochlorideProduct ingredient for Atrasentan
- Name
- Atrasentan Hydrochloride
- Drug Entry
- Atrasentan
Atrasentan is a substance that is being studied in the treatment of cancer. It belongs to the family of drugs called endothelin-1 protein receptor antagonists. It is a novel, selective endothelin A receptor antagonist (SERA).
- Accession Number
- DBSALT001999
- Structure
- Synonyms
- Not Available
- UNII
- E4G31X93ZA
- CAS Number
- 195733-43-8
- Weight
- Average: 547.09
Monoisotopic: 546.2496647 - Chemical Formula
- C29H39ClN2O6
- InChI Key
- IJFUJIFSUKPWCZ-SQMFDTLJSA-N
- 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
- IUPAC Name
- (2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride
- SMILES
- Cl.CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C2OCOC2=C1
- External Links
- ChemSpider
- 140322
- ChEMBL
- CHEMBL2106068
- Predicted Properties
Property Value Source Water Solubility 0.0321 mg/mL ALOGPS logP 4.09 ALOGPS logP 1.76 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.02 Chemaxon pKa (Strongest Basic) 8.17 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.54 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 140.14 m3·mol-1 Chemaxon Polarizability 56.15 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon