iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 363

Identifiers

  • Canonical SMILES: 
    O=C(O)[C@H]1CC[C@@H](CC1)Nc1cccc(c1)Sc1ccc(\C=C\C(=O)N2CCOCC2)c(C(F)(F)F)c1C(F)(F)F
  • IUPAC name: 
    4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylic acid
  • InChi: 
    InChI=1S/C28H28F6N2O4S/c29-27(30,31)24-17(7-11-23(37)36-12-14-40-15-13-36)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)35-19-8-4-18(5-9-19)26(38)39/h1-3,6-7,10-11,16,18-19,35H,4-5,8-9,12-15H2,(H,38,39)/b11-7+/t18-,19-
  • InChiKey: 
    URZCVPKXOJQTLC-GKWHILSKSA-N

External links


11714160
CHEMBL515393
24717330

External search

Bibliography (1)

Publication Name
Guckian KM, Lin EY, Silvian L, Friedman JE, Chin D, Scott DM. . Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 10

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.62 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 602.17 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 5.19
TPSA 78.87
RB 9
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
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
18778938 10 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.62
Ta Structure Name Drugbank ID
0.7852 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4140 Fexaramine DB02545
0.4051 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID DB08562
0.4019 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.4000 Dutasteride DB01126
0.3963 Orantinib DB12072
0.3920 Vidofludimus DB15446
0.3902 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID DB07975
0.3895 Henatinib DB13019
0.3860 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3855 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID DB08635
0.3834 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3812 Iferanserin DB11686
0.3788 Semaxanib DB06436
0.3762 Simenepag isopropyl DB12977