iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1223

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N(C)C
  • IUPAC name: 
    (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C29H32Cl2N4O3S/c1-16(2)23-24(27(38)34-15-21(36)14-22(34)26(37)33(4)5)39-28-32-29(3,18-8-12-20(31)13-9-18)25(35(23)28)17-6-10-19(30)11-7-17/h6-13,16,21-22,25,36H,14-15H2,1-5H3/t21-,22-,25+,29-/m0/s1
  • InChiKey: 
    BPPGEPCJZCJAAG-PJZGNELNSA-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. 73

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 586.16 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.34
TPSA 76.45
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 73 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.74
Ta Structure Name Drugbank ID
0.4012 Cephalosporin analog DB02136
0.3835 Cefiderocol DB14879
0.3783 Levamisole DB00848
0.3774 Cefaclor DB00833
0.3768 RO-5045337 DB14793
0.3762 Cephaloglycin DB00689
0.3664 Br-Coeleneterazine DB02006
0.3651 JE-2147 DB02668
0.3649 N-Coeleneterazine DB04118
0.3646 I-Coeleneterazine DB04146
0.3636 Cefoxitin DB01331
0.3633 Cephalexin DB00567
0.3612 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3608 Cefadroxil DB01140
0.3606 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144