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
ChemSpider
140322
ChEMBL
CHEMBL2106068
Predicted Properties
PropertyValueSource
Water Solubility0.0321 mg/mLALOGPS
logP4.09ALOGPS
logP1.76Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.02Chemaxon
pKa (Strongest Basic)8.17Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area88.54 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity140.14 m3·mol-1Chemaxon
Polarizability56.15 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon