iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1270

Identifiers

  • Canonical SMILES: 
    CCOC(=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: 
    ethyl 4-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]cyclohexane-1-carboxylate
  • InChi: 
    InChI=1S/C30H32F6N2O4S/c1-2-42-28(40)20-6-10-21(11-7-20)37-22-4-3-5-23(18-22)43-24-12-8-19(9-13-25(39)38-14-16-41-17-15-38)26(29(31,32)33)27(24)30(34,35)36/h3-5,8-9,12-13,18,20-21,37H,2,6-7,10-11,14-17H2,1H3/b13-9+/t20-,21-
  • InChiKey: 
    HPLNGZWRFIAXQN-OMPSHEKTSA-N

External links


44579217
24713556

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. 12

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.35 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 630.20 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.50
TPSA 67.87
RB 11
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 12 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.35
Ta Structure Name Drugbank ID
0.7597 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4105 Fexaramine DB02545
0.3991 Simenepag isopropyl DB12977
0.3990 Perphenazine enanthate DB14651
0.3927 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3926 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID DB08562
0.3895 Dutasteride DB01126
0.3892 Vidofludimus DB15446
0.3876 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID DB07975
0.3874 Henatinib DB13019
0.3874 Orantinib DB12072
0.3826 Cenicriviroc DB11758
0.3798 Platensimycin DB08407
0.3777 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3743 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID DB08635