Bioactive Compound Details

BioIDbio3116
NameATRASENTAN HYDROCHLORIDE
ChEMBL IDCHEMBL2106068
Molecular FormulaC29H39ClN2O6
Molecular Weight547.09
Molecular Weight (Monoisotopic)510.273
TypeSmall molecule
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsA-127722|A-147627.1|ABBOT-147627|ABT-627|ATRASENTAN HCL|ATRASENTAN HYDROCHLORIDE|Atrasentan Hydrochloride
SmilesCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl
InchiInChI=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
Inchi KeyIJFUJIFSUKPWCZ-SQMFDTLJSA-N
Molecular SpeciesACID
Targets3.0
Bioactivities6.0
Np Likeness Score-0.35
Records Key['Atrasentan (hydrochloride)', 'ATRASENTAN HYDROCHLORIDE', 'ATRASENTAN HYDROCHLORIDE', 'ATRASENTAN (HYDROCHLORIDE)', 'Atrasentan (hydrochloride)', 'Atrasentan (hydrochloride)']
Records Name['Atrasentan (hydrochloride)', 'ATRASENTAN HYDROCHLORIDE', 'ATRASENTAN HYDROCHLORIDE', 'ATRASENTAN (HYDROCHLORIDE)', 'Atrasentan (hydrochloride)', 'Atrasentan (hydrochloride)']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure