iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 773

Identifiers

  • Canonical SMILES: 
    OC(=O)c1ccc(NC(=O)c2cccc(Cc3cccc(c3)C#N)c2)c(Cc2ccc(cc2)C#N)c1
  • IUPAC name: 
    3-[(4-cyanophenyl)methyl]-4-[[3-[(3-cyanophenyl)methyl]benzoyl]amino]benzoic acid
  • InChi: 
    InChI=1S/C30H21N3O3/c31-18-21-9-7-20(8-10-21)15-27-17-26(30(35)36)11-12-28(27)33-29(34)25-6-2-4-23(16-25)13-22-3-1-5-24(14-22)19-32/h1-12,14,16-17H,13,15H2,(H,33,34)(H,35,36)
  • InChiKey: 
    KOAPUGHAYZUHIY-UHFFFAOYSA-N

External links


11532926
9707709

External search

Bibliography (1)

Publication Name
Lu F, Chi SW, Kim DH, Han KH, Kuntz ID, Guy RK. . Proteomimetic libraries: design, synthesis, and evaluation of p53-MDM2 interaction inhibitors. Journal of combinatorial chemistry. 11(8,9)

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 4.62 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 471.16 g/mol
HBA 6
HBD 2
HBA + HBD 8
AlogP 6.62
TPSA 113.98
RB 7
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
16677000 11(8,9) MDM2
Q00987
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 4.62
Ta Structure Name Drugbank ID
0.5148 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5130 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.5000 Acedoben DB04500
0.4959 Tamibarotene DB04942
0.4950 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine DB01977
0.4852 Tacedinaline DB12291
0.4851 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide DB07315
0.4828 Ivacaftor DB08820
0.4828 Deutivacaftor DB15141
0.4800 CP1-1189 DB12311
0.4729 OPC-28326 DB05461
0.4667 Indoprofen DB08951
0.4615 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE DB07212
0.4615 4-(Acetylamino)-3-Amino Benzoic Acid DB02268
0.4530 Oxyphenisatin DB04823