Bioactive Compound Details

BioIDbio3033
NameALITRETINOIN
ChEMBL IDCHEMBL705
Molecular FormulaC20H28O2
Molecular Weight300.44
Molecular Weight (Monoisotopic)300.2089
TypeSmall molecule
Max PhasePhase 4
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
Synonyms9-CIS RETINOIC ACID|9-CIS-RETINOIC ACID|AGN 192013|AGN-192013|AGN192013|ALITRETINOIN|ALITRETINOINA|ALITRETINOINE|ALRT-1057|ALRT1057|BAL-4079|LG-100057|LG100057|LGD-1057|LGD1057|NSC-659772|Panretin|RETINOIC ACID 9-CIS-FORM|TOCTINO
SmilesCC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InchiInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
Inchi KeySHGAZHPCJJPHSC-ZVCIMWCZSA-N
Molecular SpeciesACID
Targets83.0
Bioactivities296.0
Np Likeness Score2.31
Records Key['(9Z)-RA', '9-cis RA', '9-cis-RA (9-Cis-retinoic acid)', 'SID26755230', 'Ligand name 9-cis-Retinoic acid (1)', '2 (9-cis-RA)', '9-cis-RA', '9-cis RA', '1', '9-Cis-RA', '9-cis-RA', '9-cis RA', '9-cis-RA', '9-cis-RA', '1b', '2', '36, 9cRA', '9-Cis-Retinoic acid', '9-cis RA', 'cis-Retenoic acid', '9-cis-RA', '6', '9-cis-Retinoic acid', 'SID26755229', '9-cis-RA', '9-cis-RA', 'SID26755228', '9CisRA', '1', '9cRA, 9-cis-RA', '9-cis-RA', '9c', 'ALITRETINOIN', '9-cisRA', 'SID144212512', '13', 'Alitretinoin', '9-cis-RA', '2', '2', '9-Cis-retinoic acid', '9-cis-RA', '9-Cis-RA', 'ALITRETINOIN', '9Z RA', '13-cis RA', '9cisRA', 'Alitretinoin', 'ALITRETINOIN', 'ALITRETINOIN', '1, 9cRA', '9-cis retinoic-acid 100 milligrams per kilogram', '27', '9-cis-RA', 'ALITRETINOIN', '1', '9cRA', '9-cis-retinoic acid', '9cRA', '9-Cis-RA', '9cRA', '9-cis-retinoic acid', '9-cis RA', 'alitretinoin', '9-Cis RA', '9-cis-RA', 'ALITRETINOIN']
Records Name['(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', 'SID26755230', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z)-3,7-Dimethyl-9-((E)-2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', '9-Cis-Retinoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', 'Cis-(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', 'SID26755229', '9-cis-retinoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', 'SID26755228', '(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '9-cis-retinoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', '(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic acid', 'ALITRETINOIN', '
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure