iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1057

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCN(CC1)C=O
  • IUPAC name: 
    4-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperazine-1-carbaldehyde
  • InChi: 
    InChI=1S/C26H26F3N3OS/c1-18(2)21-5-3-4-6-23(21)34-24-8-7-19(15-22(24)26(27,28)29)20-9-10-30-25(16-20)32-13-11-31(17-33)12-14-32/h3-10,15-18H,11-14H2,1-2H3
  • InChiKey: 
    HKQSYXSKLFYXEZ-UHFFFAOYSA-N

External links


21906753
CHEMBL183111
10657257

External search

Bibliography (1)

Publication Name
Wang GT, Wang S, Gentles R, Sowin T, Leitza S, Reilly EB, von Geldern TW. . Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding. Bioorganic & medicinal chemistry letters. 16s

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.78 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 485.17 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.44
TPSA 36.44
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15582439 16s ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.78
Ta Structure Name Drugbank ID
0.6076 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.5833 Netupitant DB09048
0.5326 Fosnetupitant DB14019
0.4970 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4769 Bitopertin DB12426
0.4703 Blonanserin DB09223
0.4600 Azaperone DB11376
0.4573 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4511 Vortioxetine DB09068
0.4375 ABT-384 DB12501
0.4361 Tripelennamine DB00792
0.4336 Difenpiramide DB13371
0.4305 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4192 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.4184 Chloropyramine DB08800