Bioactive Compound Details

BioIDbio3151
NameDALFOPRISTIN
ChEMBL IDCHEMBL1200937
Molecular FormulaC34H50N4O9S
Molecular Weight690.86
Molecular Weight (Monoisotopic)690.3299
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsDALFOPRISTIN|DALFOPRISTINA|DALFOPRISTINE|RP 54476|RP-54476
SmilesCCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12
InchiInChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1
Inchi KeySUYRLXYYZQTJHF-VMBLUXKRSA-N
Molecular SpeciesNEUTRAL
Targets7.0
Bioactivities37.0
Np Likeness Score1.02
Records Key['Dalfopristin', '48, RP-54476', 'DALFOPRISTIN', 'DALFOPRISTIN', 'Dalfopristin', 'DALFOPRISTIN', '1; Cpd D']
Records Name['Dalfopristin', '(12E,17E,19E)-(6R,7S,10S,11S,21S)-6-(2-Diethylamino-ethanesulfonyl)-21-hydroxy-10-isopropyl-7,11,19-trimethyl-9,26-dioxa-3,15,28-triaza-tricyclo[23.2.1.0*3,7*]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetraone', 'DALFOPRISTIN', 'DALFOPRISTIN', 'Dalfopristin', 'DALFOPRISTIN', 'Dalfopristin; (12Z,32S,33R,6R,7R,8E,13E,15E,17S)-33-((2-(diethylamino)ethyl)sulfonyl)-17-hydroxy-6-isopropyl-7,15-dimethyl-5-oxa-11-aza-1(4,2)-oxazola-3(1,2)-pyrrolidinacycloicosaphane-8,13,15-triene-2,4,10,19-tetraone']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure