Bioactive Compound Details

BioIDbio2790
NameOLCEGEPANT
ChEMBL IDCHEMBL207197
Molecular FormulaC38H47Br2N9O5
Molecular Weight869.66
Molecular Weight (Monoisotopic)867.2067
TypeSmall molecule
Max PhasePhase 2
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsBIBN 4096 BS|BIBN-4096 BS|BIBN-4096BS|OLCEGEPANT|Olcegepant
SmilesNCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InchiInChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
Inchi KeyITIXDWVDFFXNEG-JHOUSYSJSA-N
Molecular SpeciesBASE
Targets15.0
Bioactivities58.0
Np Likeness Score-0.61
Records Key['1', '1, BIBN-4096BS', '1, BIBN-4096', 'OLCEGEPANT', 'BIBN4096', '1', 'Olcegepant', 'OLCEGEPANT', 'OLCEGEPANT', '1; BIBN-4096 BS', '1, BIBN-4096BS', '1', 'BIBN 4096 BS', 'Olcegepant脢', 'OLCEGEPANT', 'Olcegepant', 'OLCEGEPANT', 'Olcegepant', 'Olcegepant脗', '1', '1', 'Olcegepant', 'COVC-1752644846', '177']
Records Name['Olcegepant', 'Olcegepant', 'olcegepant', 'OLCEGEPANT', 'Olcegepant', 'Olcegepant', 'Olcegepant', 'OLCEGEPANT', 'OLCEGEPANT', 'Olcegepant', 'N-((R)-1-((S)-6-amino-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-ylamino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide', 'Olcegepant', 'N-((R)-1-((S)-6-amino-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-ylamino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide', 'Olcegepant脢', 'OLCEGEPANT', 'Olcegepant', 'OLCEGEPANT', 'Olcegepant', 'Olcegepant脗', 'Olcegepant', 'Olcegepant', 'Olcegepant', 'BIBN4096', 'Olcegepant']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure