iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1381

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CC(=O)NC(C)(C)C1
  • IUPAC name: 
    4-[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-6,6-dimethylpiperazin-2-one
  • InChi: 
    InChI=1S/C28H30Cl2N4O2S/c1-16(2)22-23(25(36)33-14-21(35)31-27(3,4)15-33)37-26-32-28(5,18-8-12-20(30)13-9-18)24(34(22)26)17-6-10-19(29)11-7-17/h6-13,16,24H,14-15H2,1-5H3,(H,31,35)/t24-,28-/m0/s1
  • InChiKey: 
    BNAFYPWGECGENQ-CUBQBAPOSA-N

External links


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External search

Bibliography (1)

Publication Name
Haruko Kawato, Masaki Miyazaki, Yuuichi Sugimoto, Hiroyuki Naito, Tooru Okayama, Tsunehiko Soga, Kouichi Uoto, Daiichi Sankyo Company, Limited. . イミダゾチアゾール誘導体 None. 68

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.34 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 556.15 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.17
TPSA 65.01
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
WO2008072655 68 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.34
Ta Structure Name Drugbank ID
0.4191 Levamisole DB00848
0.4038 RO-5045337 DB14793
0.3869 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3779 Cefaclor DB00833
0.3763 ONC-201 DB14844
0.3677 Cephaloglycin DB00689
0.3630 Cephalexin DB00567
0.3603 Cefadroxil DB01140
0.3592 Cefiderocol DB14879
0.3565 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3471 Cefprozil DB01150
0.3468 Cephalosporin analog DB02136
0.3460 Cefoperazone DB01329
0.3449 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3445 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710