iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 952

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)c(N)c1)C(=O)N1CCNC(=O)C1
  • IUPAC name: 
    4-[6-(3-amino-4-chlorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-2-one
  • InChi: 
    InChI=1S/C26H27Cl2N5O2S/c1-14(2)21-22(24(35)32-11-10-30-20(34)13-32)36-25-31-26(3,16-6-9-18(28)19(29)12-16)23(33(21)25)15-4-7-17(27)8-5-15/h4-9,12,14,23H,10-11,13,29H2,1-3H3,(H,30,34)/t23-,26-/m0/s1
  • InChiKey: 
    PERHLHWIHFPKCQ-OZXSUGGESA-N

External links


168317935

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. 88

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 543.13 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.65
TPSA 91.03
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 88 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.54
Ta Structure Name Drugbank ID
0.3984 Levamisole DB00848
0.3839 RO-5045337 DB14793
0.3671 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3625 Cefaclor DB00833
0.3613 Cefiderocol DB14879
0.3603 ONC-201 DB14844
0.3591 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3565 Ponesimod DB12016
0.3531 Cephaloglycin DB00689
0.3477 Cephalexin DB00567
0.3473 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3460 Cefpiramide DB00430
0.3453 Cefadroxil DB01140
0.3426 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07793
0.3391 Cefsulodin DB13499