iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1178

Identifiers

  • Canonical SMILES: 
    CC[C@@H]1CC[C@H](N1C(=O)C1=C(C(C)C)N2[C@@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1F)C(=O)N1CCN([C@H](C)C1)C(C)=O
  • IUPAC name: 
    1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C36H42Cl2FN5O3S/c1-7-26-13-15-29(33(46)41-16-17-42(22(5)45)21(4)19-41)43(26)34(47)31-30(20(2)3)44-32(23-8-10-24(37)11-9-23)36(6,40-35(44)48-31)27-14-12-25(38)18-28(27)39/h8-12,14,18,20-21,26,29,32H,7,13,15-17,19H2,1-6H3/t21-,26-,29+,32+,36+/m1/s1
  • InChiKey: 
    QICWGGFYDSEYKR-WLAYAAAPSA-N

External links


168317881

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. 167

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 713.24 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 6.06
TPSA 76.53
RB 6
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 167 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.00
Ta Structure Name Drugbank ID
0.3787 RO-5045337 DB14793
0.3755 Levamisole DB00848
0.3698 Cephalosporin analog DB02136
0.3667 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3645 Cefiderocol DB14879
0.3631 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3581 Cp-Coeleneterazine DB03960
0.3538 Cefaclor DB00833
0.3533 Br-Coeleneterazine DB02006
0.3517 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3516 N-Coeleneterazine DB04118
0.3515 I-Coeleneterazine DB04146
0.3514 ONC-201 DB14844
0.3506 Motixafortide DB14939
0.3488 Cyclotheonamide A DB04269