iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 875

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1c1nnc(C)o1
  • IUPAC name: 
    [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C29H29Cl2N5O2S/c1-16(2)23-24(27(37)35-15-5-6-22(35)26-34-33-17(3)38-26)39-28-32-29(4,19-9-13-21(31)14-10-19)25(36(23)28)18-7-11-20(30)12-8-18/h7-14,16,22,25H,5-6,15H2,1-4H3/t22-,25+,29-/m0/s1
  • InChiKey: 
    RBSUVUCANRWZSG-HQQGYVGFSA-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. 97

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 581.14 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.27
TPSA 74.83
RB 5
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 97 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.3624 RO-5045337 DB14793
0.3570 Br-Coeleneterazine DB02006
0.3558 ONC-201 DB14844
0.3556 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3518 N-Coeleneterazine DB04118
0.3517 I-Coeleneterazine DB04146
0.3509 Cp-Coeleneterazine DB03960
0.3506 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3460 Levamisole DB00848
0.3419 Cefiderocol DB14879
0.3399 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3299 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One DB02241
0.3258 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3242 Cephalosporin analog DB02136
0.3238 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One DB02194