Bioactive Compound Details

BioIDbio1982
NameATRASENTAN
ChEMBL IDCHEMBL9194
Molecular FormulaC29H38N2O6
Molecular Weight510.63
Molecular Weight (Monoisotopic)510.273
TypeSmall molecule
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsA-127722|ATRASENTAN
SmilesCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InchiInChI=1S/C29H38N2O6/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)/t23-,27-,28+/m1/s1
Inchi KeyMOTJMGVDPWRKOC-QPVYNBJUSA-N
Molecular SpeciesACID
Targets11.0
Bioactivities43.0
Np Likeness Score-0.35
Records Key['1', 'A-127722', '23', 'atrasentan', '1', 'ABT-627', '1', '17v', '13', 'ATRASENTAN', 'ATRASENTAN', 'ATRASENTAN', '5; ABT-627; Xinlay']
Records Name['4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', '(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid', 'ATRASENTAN', 'ATRASENTAN', 'ATRASENTAN', 'Atrasentan']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure