iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1558

Identifiers

  • Canonical SMILES: 
    CC[C@@H]1CC[C@H](N1C(=O)C1=C(C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1)C(=O)N(C)C
  • IUPAC name: 
    (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C29H32Cl2N4O2S/c1-6-22-15-16-23(26(36)33(4)5)35(22)27(37)24-17(2)34-25(18-7-11-20(30)12-8-18)29(3,32-28(34)38-24)19-9-13-21(31)14-10-19/h7-14,22-23,25H,6,15-16H2,1-5H3/t22-,23+,25-,29+/m1/s1
  • InChiKey: 
    RAOMNLQVLIPYJL-BGLPIVGWSA-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. 111

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 570.16 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 5.54
TPSA 56.22
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 111 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.24
Ta Structure Name Drugbank ID
0.4122 Levamisole DB00848
0.3856 RO-5045337 DB14793
0.3719 Cephalosporin analog DB02136
0.3695 Cefiderocol DB14879
0.3686 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3639 Cefaclor DB00833
0.3631 Cephaloglycin DB00689
0.3581 Cephalexin DB00567
0.3564 Motixafortide DB14939
0.3562 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3559 Cefsulodin DB13499
0.3555 Cp-Coeleneterazine DB03960
0.3555 Cefadroxil DB01140
0.3529 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3525 ONC-201 DB14844