iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1113

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)-c1nnn[nH]1)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[5-(2H-tetrazol-5-yl)pyridin-2-yl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
  • InChi: 
    InChI=1S/C26H19Cl2N9O2/c1-35-25(39)37(20-9-18(27)8-19(28)10-20)24(38)26(35)14-36(13-21(26)16-4-2-15(11-29)3-5-16)22-7-6-17(12-30-22)23-31-33-34-32-23/h2-10,12,21H,13-14H2,1H3,(H,31,32,33,34)/t21-,26+/m0/s1
  • InChiKey: 
    PMZWNDSIHRPMEQ-HFZDXXHNSA-N

External links


46224088
CHEMBL1098727
24677769

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. 2f

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.74 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 559.10 g/mol
HBA 11
HBD 1
HBA + HBD 12
AlogP 2.84
TPSA 135.00
RB 4
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 2f ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.74
Ta Structure Name Drugbank ID
0.5781 Degarelix DB06699
0.5092 SB-705498 DB11883
0.4876 ALK-4290 DB15269
0.4716 BMS-564929 DB07286
0.4685 Olcegepant DB04869
0.4678 Acyline DB11906
0.4602 Telinavir DB12178
0.4593 Ivosidenib DB14568
0.4591 Bremelanotide DB11653
0.4557 Cetrorelix DB00050
0.4555 Ubrogepant DB15328
0.4549 LTX-109 DB12711
0.4549 Triptorelin DB06825
0.4549 Deslorelin DB11510
0.4549 Leuprolide DB00007