Compound 1034
Identifiers
- Canonical SMILES:
FC(F)(F)c1c(Sc2cccc(NC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
- IUPAC name:
(E)-3-[4-[3-(cyclohexylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
- InChi:
InChI=1S/C27H28F6N2O2S/c28-26(29,30)24-18(10-12-23(36)35-13-15-37-16-14-35)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)34-19-5-2-1-3-6-19/h4,7-12,17,19,34H,1-3,5-6,13-16H2/b12-10+
- InChiKey:
ZTROBKLFMPLYHQ-ZRDIBKRKSA-N
External links
44579161 |
CHEMBL478216 |
24698846 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 7.55 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 558.18 g/mol | |||
HBA | 4 | |||
HBD | 1 | |||
HBA + HBD | 5 | |||
AlogP | 6.77 | |||
TPSA | 41.57 | |||
RB | 8 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|---|
1 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.8478 | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline | DB07486 | |
0.3977 | Iferanserin | DB11686 | |
0.3936 | Semaxanib | DB06436 | |
0.3927 | 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide | DB07180 | |
0.3923 | Fexaramine | DB02545 | |
0.3905 | Daporinad | DB12731 | |
0.3900 | Henatinib | DB13019 | |
0.3894 | 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE | DB08577 | |
0.3876 | Flupentixol | DB00875 | |
0.3855 | Dutasteride | DB01126 | |
0.3839 | Orantinib | DB12072 | |
0.3838 | N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide | DB08582 | |
0.3783 | SU-11652 | DB08009 | |
0.3768 | Idrocilamide | DB13297 | |
0.3736 | Fluphenazine | DB00623 |