Atrasentan
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
Molecular Identity
Atrasentan
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID: 159594
Atrasentan is a member of the class of pyrrolidines that is pyrrolidine substituted by 2-(dibutylamino)-2-oxoethyl, 4-methoxyphenyl, carboxy, and 1,3-benzodioxol-5-yl groups at positions 1, 2, 3, and 4, respectively (the 2R,3R,4S-stereoisomer). It is an endothelin endothelin type A receptor antagonist used to reduce proteinuria in adults with primary immunoglobulin A nephropathy. It has a role as an endothelin A receptor antagonist and a nephroprotective agent. It is a tertiary carboxamide, a monomethoxybenzene, a monocarboxylic acid, a member of pyrrolidines, a member of benzodioxoles, a pyrrolidinecarboxylic acid and a tertiary amino compound.
2D Structure
Properties
C29H38N2O6
Molecular Formula
510.60
Molecular Weight
g/mol
510.2730
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
88.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
7
H-Bond Acceptors
734
Complexity
SMILES
Canonical SMILES
SMILES: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4Isomeric SMILES
SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4Synonyms(20)
Atrasentan173937-91-2A-127722A-147627V6D7VK2215(+)-A 127722ABT6273-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2R,3R,4S)-A127722atrasentanumDTXSID408702043-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R,3R,4S)-RefChem:115499A-127722.5DTXCID601509695
Data from PubChem (NCBI)
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