iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 663

Identifiers

  • Canonical SMILES: 
    COCCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1
  • IUPAC name: 
    (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C31H36Cl2N4O3S/c1-19(2)25-26(29(39)36-16-6-7-24(36)28(38)35(4)17-18-40-5)41-30-34-31(3,21-10-14-23(33)15-11-21)27(37(25)30)20-8-12-22(32)13-9-20/h8-15,19,24,27H,6-7,16-18H2,1-5H3/t24-,27+,31-/m0/s1
  • InChiKey: 
    AULOEBKRKBIPLR-FDZWRVBXSA-N

External links


44608667
CHEMBL2315847

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. 74

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 614.19 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.44
TPSA 65.45
RB 8
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 74 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.64
Ta Structure Name Drugbank ID
0.3891 Cephalosporin analog DB02136
0.3866 Cefaclor DB00833
0.3855 RO-5045337 DB14793
0.3840 Levamisole DB00848
0.3838 Cefiderocol DB14879
0.3808 Cephaloglycin DB00689
0.3754 Cefoxitin DB01331
0.3726 Cephalexin DB00567
0.3705 Br-Coeleneterazine DB02006
0.3698 Cefadroxil DB01140
0.3692 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3690 N-Coeleneterazine DB04118
0.3687 I-Coeleneterazine DB04146
0.3647 Cefsulodin DB13499
0.3642 Cp-Coeleneterazine DB03960