iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 230

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CC[C@H](O)C1
  • IUPAC name: 
    1-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrrolidin-3-ol
  • InChi: 
    InChI=1S/C25H25F3N2OS/c1-16(2)20-5-3-4-6-22(20)32-23-8-7-17(13-21(23)25(26,27)28)18-9-11-29-24(14-18)30-12-10-19(31)15-30/h3-9,11,13-14,16,19,31H,10,12,15H2,1-2H3/t19-/m0/s1
  • InChiKey: 
    ASEPTZPIYTWOSV-IBGZPJMESA-N

External links


168318379
10657329

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. 16w

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.03 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 458.16 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 6.68
TPSA 36.36
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 16w ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.03
Ta Structure Name Drugbank ID
0.4835 Netupitant DB09048
0.4812 Fenyramidol DB13414
0.4611 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4494 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4444 Fosnetupitant DB14019
0.4414 Difenpiramide DB13371
0.4229 Ozenoxacin DB12924
0.4221 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4194 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4154 Blonanserin DB09223
0.4121 Ulixertinib DB13930
0.4053 Sonidegib DB09143
0.4053 NS-018 DB12784
0.4027 ABL-001 DB12597
0.4022 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969