Compound 1484
Identifiers
- Canonical SMILES:
FC(F)(F)c1c(Sc2ccccc2OC2CCNCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
- IUPAC name:
(E)-1-morpholin-4-yl-3-[4-(2-piperidin-4-yloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
- InChi:
InChI=1S/C26H26F6N2O3S/c27-25(28,29)23-17(6-8-22(35)34-13-15-36-16-14-34)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)37-18-9-11-33-12-10-18/h1-8,18,33H,9-16H2/b8-6+
- InChiKey:
FZYXWDXHAVNVET-SOFGYWHQSA-N
External links
![]() 44580527 |
![]() CHEMBL521708 |
![]() 24719594 |
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 | 8.70 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 560.16 g/mol | |||
HBA | 5 | |||
HBD | 1 | |||
HBA + HBD | 6 | |||
AlogP | 4.99 | |||
TPSA | 50.80 | |||
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 |
---|---|---|---|
0.7190 | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline | DB07486 | |
0.3966 | Cinepazet | DB13342 | |
0.3936 | 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine | DB06849 | |
0.3791 | Tertatolol | DB13775 | |
0.3784 | Flupentixol | DB00875 | |
0.3779 | Roxatidine acetate | DB08806 | |
0.3771 | Cinepazide | DB12123 | |
0.3672 | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE | DB08753 | |
0.3580 | SUVN-G3031 | DB14835 | |
0.3575 | Daporinad | DB12731 | |
0.3562 | Idrocilamide | DB13297 | |
0.3559 | Piperine | DB12582 | |
0.3498 | Rocacetrapib | DB15437 | |
0.3488 | Motretinide | DB13368 | |
0.3480 | Henatinib | DB13019 |