iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1495

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1cccc(Cl)c1)C(=O)N(C)C
  • IUPAC name: 
    (5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-N,N,6-trimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
  • InChi: 
    InChI=1S/C24H25Cl2N3OS/c1-14(2)19-20(22(30)28(4)5)31-23-27-24(3,16-7-6-8-18(26)13-16)21(29(19)23)15-9-11-17(25)12-10-15/h6-14,21H,1-5H3/t21-,24+/m1/s1
  • InChiKey: 
    UWXUHXNGPPREOI-QPPBQGQZSA-N

External links


58007256

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. 220

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.12 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 473.11 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 5.75
TPSA 35.91
RB 4
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 220 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.12
Ta Structure Name Drugbank ID
0.4138 Levamisole DB00848
0.3902 RO-5045337 DB14793
0.3804 ONC-201 DB14844
0.3639 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3633 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3619 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3560 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one DB07310
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
0.3481 Ponesimod DB12016
0.3446 Cefaclor DB00833
0.3355 Cephaloglycin DB00689
0.3241 Cephalexin DB00567
0.3236 I-Coeleneterazine DB04146
0.3235 N-Coeleneterazine DB04118
0.3220 Cefadroxil DB01140