iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1206

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCN(C)[C@@H](C)C1
  • IUPAC name: 
    [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C28H32Cl2N4OS/c1-17(2)23-24(26(35)33-15-14-32(5)18(3)16-33)36-27-31-28(4,20-8-12-22(30)13-9-20)25(34(23)27)19-6-10-21(29)11-7-19/h6-13,17-18,25H,14-16H2,1-5H3/t18-,25-,28-/m0/s1
  • InChiKey: 
    AOVRFYLRQBVJAD-QJGUAIBQSA-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. 180

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 542.17 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 6.02
TPSA 39.15
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 180 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.89
Ta Structure Name Drugbank ID
0.4237 Levamisole DB00848
0.4072 RO-5045337 DB14793
0.3946 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3843 ONC-201 DB14844
0.3670 Cefaclor DB00833
0.3571 Cephaloglycin DB00689
0.3517 Cephalexin DB00567
0.3516 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3509 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3503 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3492 Cefadroxil DB01140
0.3472 Cefiderocol DB14879
0.3426 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3398 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one DB07310
0.3392 N-Coeleneterazine DB04118