iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 593

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCOCC1
  • IUPAC name: 
    [(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
  • InChi: 
    InChI=1S/C31H33Cl2FN4O3S/c1-18(2)25-26(29(40)37-17-23(34)16-24(37)28(39)36-12-14-41-15-13-36)42-30-35-31(3,20-6-10-22(33)11-7-20)27(38(25)30)19-4-8-21(32)9-5-19/h4-11,18,23-24,27H,12-17H2,1-3H3/t23-,24-,27+,31-/m0/s1
  • InChiKey: 
    RZHCIFZMBPMUKF-VLXHMQPOSA-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. 102

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.10 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 630.16 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.01
TPSA 65.45
RB 5
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 102 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.10
Ta Structure Name Drugbank ID
0.3761 Cephalosporin analog DB02136
0.3732 Cefiderocol DB14879
0.3689 Cefaclor DB00833
0.3689 RO-5045337 DB14793
0.3680 Cephaloglycin DB00689
0.3666 Br-Coeleneterazine DB02006
0.3651 N-Coeleneterazine DB04118
0.3649 I-Coeleneterazine DB04146
0.3633 Levamisole DB00848
0.3604 Cp-Coeleneterazine DB03960
0.3602 Cefoxitin DB01331
0.3551 Cephalexin DB00567
0.3529 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3528 Cefadroxil DB01140
0.3497 Cefsulodin DB13499