iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 349

Identifiers

  • Canonical SMILES: 
    CC[C@@H]1CC[C@H](N1C(=O)C1=C(C(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)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C31H36Cl2N4O2S/c1-7-23-16-17-24(28(38)35(5)6)36(23)29(39)26-25(18(2)3)37-27(19-8-12-21(32)13-9-19)31(4,34-30(37)40-26)20-10-14-22(33)15-11-20/h8-15,18,23-24,27H,7,16-17H2,1-6H3/t23-,24+,27-,31+/m1/s1
  • InChiKey: 
    KXWDKMJGUISCJZ-LVISKLAHSA-N

External links


58006972
CHEMBL2398343

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. 112

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.85 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 598.19 g/mol
HBA 6
HBD 0
HBA + HBD 6
AlogP 6.43
TPSA 56.22
RB 6
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 112 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.85
Ta Structure Name Drugbank ID
0.3976 Levamisole DB00848
0.3834 RO-5045337 DB14793
0.3785 Cephalosporin analog DB02136
0.3691 ONC-201 DB14844
0.3680 Cefiderocol DB14879
0.3668 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3624 Cyclotheonamide A DB04269
0.3622 Cefaclor DB00833
0.3580 Cp-Coeleneterazine DB03960
0.3547 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3529 Cephaloglycin DB00689
0.3529 Br-Coeleneterazine DB02006
0.3513 N-Coeleneterazine DB04118
0.3512 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3511 I-Coeleneterazine DB04146