Bioactive Compound Details

BioIDbio2707
NameIFETROBAN SODIUM
ChEMBL IDCHEMBL3301674
Molecular FormulaC25H31N2NaO5
Molecular Weight462.52
Molecular Weight (Monoisotopic)440.2311
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBMS-180291-02|IFETROBAN SODIUM
SmilesCCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1.[Na+]
InchiInChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1
Inchi KeyWOHSQDNIXPEQAE-QBKVZTCDSA-M
Molecular SpeciesACID
TargetsNone
BioactivitiesNone
Np Likeness Score0.21
Records Key['IFETROBAN SODIUM', 'IFETROBAN SODIUM']
Records Name['IFETROBAN SODIUM', 'IFETROBAN SODIUM']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure