iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 211

Identifiers

  • Canonical SMILES: 
    CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1nc2cc(ccc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1
  • IUPAC name: 
    2-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1,3-benzoxazole-5-carboxylic acid
  • InChi: 
    InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-8-17(24(36)37)6-7-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
  • InChiKey: 
    ADBMUKYDRHZIQJ-RBTNQOKQSA-N

External links


46221191
CHEMBL1094127
24678944

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. 2t

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.40 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 575.08 g/mol
HBA 10
HBD 1
HBA + HBD 11
AlogP 5.11
TPSA 130.98
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 2t ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.40
Ta Structure Name Drugbank ID
0.5187 Suvorexant DB09034
0.4943 Degarelix DB06699
0.4837 N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE DB07839
0.4361 ALK-4290 DB15269
0.4360 BMS-564929 DB07286
0.4319 Ubrogepant DB15328
0.4316 Alatrofloxacin DB09335
0.4296 Ivosidenib DB14568
0.4281 Bremelanotide DB11653
0.4269 Telinavir DB12178
0.4212 SAR-405838 DB12541
0.4209 Olcegepant DB04869
0.4173 LTX-109 DB12711
0.4170 Bombesin DB11724
0.4137 Triptorelin DB06825