iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 250

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)NCC(N)=O
  • IUPAC name: 
    N-(2-amino-2-oxoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
  • InChi: 
    InChI=1S/C24H24Cl2N4O2S/c1-13(2)19-20(22(32)28-12-18(27)31)33-23-29-24(3,15-6-10-17(26)11-7-15)21(30(19)23)14-4-8-16(25)9-5-14/h4-11,13,21H,12H2,1-3H3,(H2,27,31)(H,28,32)/t21-,24-/m0/s1
  • InChiKey: 
    WSTLPNXJKMWFQZ-URXFXBBRSA-N

External links


168318263

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. 39

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.29 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 502.10 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 4.20
TPSA 87.79
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 39 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.29
Ta Structure Name Drugbank ID
0.4274 Levamisole DB00848
0.3826 RO-5045337 DB14793
0.3821 ONC-201 DB14844
0.3696 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3657 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3603 Cefaclor DB00833
0.3536 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3531 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3506 Cephaloglycin DB00689
0.3458 Ponesimod DB12016
0.3454 Cefiderocol DB14879
0.3448 Cephalexin DB00567
0.3432 Epalrestat DB15293
0.3424 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one DB07310
0.3424 Cefadroxil DB01140