iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2346

Identifiers

  • Canonical SMILES: 
    CC(C)(C)NC(=O)C(N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c1c([nH]c2cc(Cl)ccc12)C(O)=O
  • IUPAC name: 
    3-[(tert-butylcarbamoyl)[N-({4-[(4-chlorophenyl)methoxy]phenyl}methyl)formamido]methyl]-6-chloro-1H-indole-2-carboxylic acid
  • InChi: 
    InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)
  • InChiKey: 
    PESUUIPTWNTJKA-UHFFFAOYSA-N

External links


90656494
CHEMBL3260849
Y30

External search

Bibliography (1)

Publication Name
Bista Michal, Wolf Siglinde, Khoury Kareem, Kowalska Kaja, Huang Yijun, Wrona Ewa, Arciniega Marcelino, Popowicz Grzegorz M., Holak Tad A., Dömling Alexander. . Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction Structure. YH300

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.22 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 581.15 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 5.43
TPSA 114.56
RB 10
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
10.1016/j.str.2013.09.006 YH300 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.22
Ta Structure Name Drugbank ID
0.5454 Talmapimod DB05412
0.5266 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide DB07981
0.5266 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide DB07984
0.5263 Alosetron DB00969
0.5163 CEP-9722 DB14882
0.5000 Epelsiban DB11934
0.5000 Oxametacin DB13308
0.5000 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid DB02316
0.4959 Proglumetacin DB13527
0.4959 Pasireotide DB06663
0.4928 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4925 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE DB07145
0.4906 RO-5028442 DB12721
0.4902 Indomethacin DB00328
0.4891 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166