Compound 1485
Identifiers
- Canonical SMILES:
Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
- IUPAC name:
(E)-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
- InChi:
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
- InChiKey:
KLSZVPNVFKKIRD-FNORWQNLSA-N
External links
![]() 11712628 |
![]() CHEMBL478464 |
![]() 9887349 |
BQM |
DB07486 |
External search
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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 | 8.77 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 476.10 g/mol | |||
HBA | 4 | |||
HBD | 2 | |||
HBA + HBD | 6 | |||
AlogP | 4.67 | |||
TPSA | 55.56 | |||
RB | 6 |
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 |
---|---|---|---|
1.0000 | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline | DB07486 | |
0.4444 | Idrocilamide | DB13297 | |
0.4214 | Flupentixol | DB00875 | |
0.3896 | Cinepazet | DB13342 | |
0.3856 | Imrecoxib | DB12354 | |
0.3693 | Semaxanib | DB06436 | |
0.3654 | 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide | DB07180 | |
0.3653 | Tucidinostat | DB06334 | |
0.3631 | Daporinad | DB12731 | |
0.3628 | PAC-14028 | DB12428 | |
0.3614 | Henatinib | DB13019 | |
0.3576 | Zotepine | DB09225 | |
0.3563 | Morniflumate | DB09285 | |
0.3516 | SU-11652 | DB08009 | |
0.3500 | Vortioxetine | DB09068 |