iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1439

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C#N)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carbonitrile
  • InChi: 
    InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(21-9-19(27)8-20(28)10-21)24(35)26(32)15-33(23-7-4-17(12-30)13-31-23)14-22(26)18-5-2-16(11-29)3-6-18/h2-10,13,22H,14-15H2,1H3/t22-,26+/m0/s1
  • InChiKey: 
    DRNHEYGHOPJSOW-BKMJKUGQSA-N

External links


46224085
CHEMBL1096039
24673181

External search

Bibliography (1)

Publication Name
Watterson SH, Xiao Z, Dodd DS, Tortolani DR, Vaccaro W, Potin D, Launay M, Stetsko DK, Skala S, Davis PM, Lee D, Yang X, McIntyre KW, Balimane P, Patel K, Yang Z, Marathe P, Kadiyala P, Tebben AJ, Sheriff S, Chang CY, Ziemba T, Zhang H, Chen BC, DelMonte AJ, Aranibar N, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG. . Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521). Journal of medicinal chemistry. 2b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.96 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 516.09 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 4.65
TPSA 104.33
RB 3
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
20405922 2b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.96
Ta Structure Name Drugbank ID
0.6343 Degarelix DB06699
0.5477 SB-705498 DB11883
0.5142 Acyline DB11906
0.5067 ALK-4290 DB15269
0.5048 BMS-564929 DB07286
0.4980 Ivosidenib DB14568
0.4979 Olcegepant DB04869
0.4938 MK-3207 DB12424
0.4899 Macimorelin DB13074
0.4886 Abarelix DB00106
0.4862 Cetrorelix DB00050
0.4796 Ozarelix DB12581
0.4779 LTX-109 DB12711
0.4777 Alatrofloxacin DB09335
0.4775 Telinavir DB12178