iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 244

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCNC(=O)C1
  • IUPAC name: 
    4-[(5S,6R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
  • InChi: 
    InChI=1S/C26H26Cl2N4O2S/c1-15(2)21-22(24(34)31-13-12-29-20(33)14-31)35-25-30-26(3,17-6-10-19(28)11-7-17)23(32(21)25)16-4-8-18(27)9-5-16/h4-11,15,23H,12-14H2,1-3H3,(H,29,33)/t23-,26+/m1/s1
  • InChiKey: 
    LRLCSDTXRWLHPZ-BVAGGSTKSA-N

External links


24968164
CHEMBL2315834

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.06 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 528.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.47
TPSA 65.01
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 18 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.06
Ta Structure Name Drugbank ID
0.4184 Levamisole DB00848
0.3942 RO-5045337 DB14793
0.3816 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3754 ONC-201 DB14844
0.3725 Cefaclor DB00833
0.3625 Cephaloglycin DB00689
0.3599 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3574 Cephalexin DB00567
0.3549 Cefiderocol DB14879
0.3547 Cefadroxil DB01140
0.3477 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3470 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3418 Cefprozil DB01150
0.3412 Cefoperazone DB01329
0.3405 Ponesimod DB12016