iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 52

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]1C(=O)N1CCN(CC(F)F)CC1
  • IUPAC name: 
    [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C33H37Cl2F2N5O2S/c1-20(2)27-28(31(44)41-14-4-5-25(41)30(43)40-17-15-39(16-18-40)19-26(36)37)45-32-38-33(3,22-8-12-24(35)13-9-22)29(42(27)32)21-6-10-23(34)11-7-21/h6-13,20,25-26,29H,4-5,14-19H2,1-3H3/t25-,29+,33-/m0/s1
  • InChiKey: 
    SHTICDNHSXGIQJ-LHKFRKOXSA-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. 155

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 675.20 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.80
TPSA 59.46
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
WO2008072655 155 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.52
Ta Structure Name Drugbank ID
0.3961 Levamisole DB00848
0.3865 RO-5045337 DB14793
0.3742 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3731 Cephalosporin analog DB02136
0.3679 ONC-201 DB14844
0.3654 Cefaclor DB00833
0.3636 Cefiderocol DB14879
0.3560 Cephaloglycin DB00689
0.3557 Br-Coeleneterazine DB02006
0.3541 N-Coeleneterazine DB04118
0.3539 I-Coeleneterazine DB04146
0.3517 Cyclotheonamide A DB04269
0.3508 Cephalexin DB00567
0.3495 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3493 Cp-Coeleneterazine DB03960