Bioactive Compound Details

BioIDbio3063
NameZAVEGEPANT HYDROCHLORIDE
ChEMBL IDCHEMBL4650220
Molecular FormulaC36H47ClN8O3
Molecular Weight675.28
Molecular Weight (Monoisotopic)638.3693
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBHV-3500 hydrochloride|BMS-742413 hydrochloride|BMS-742413-03|ZAVEGEPANT HYDROCHLORIDE|ZAVZPRET
SmilesCc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12.Cl
InchiInChI=1S/C36H46N8O3.ClH/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45;/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47);1H/t32-;/m1./s1
Inchi KeyVQDUWCSSPSOSNA-RYWNGCACSA-N
Molecular SpeciesBASE
TargetsNone
BioactivitiesNone
Np Likeness Score-1.11
Records Key['ZAVEGEPANT HYDROCHLORIDE', 'ZAVEGEPANT HYDROCHLORIDE']
Records Name['ZAVEGEPANT HYDROCHLORIDE', 'ZAVEGEPANT HYDROCHLORIDE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure