iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 216

Identifiers

  • Canonical SMILES: 
    CO[C@H]1C[C@H](N(C1)C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1)C(=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-methoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
  • InChi: 
    InChI=1S/C32H36Cl2N4O4S/c1-19(2)26-27(30(40)37-18-24(41-4)17-25(37)29(39)36-13-15-42-16-14-36)43-31-35-32(3,21-7-11-23(34)12-8-21)28(38(26)31)20-5-9-22(33)10-6-20/h5-12,19,24-25,28H,13-18H2,1-4H3/t24-,25-,28+,32-/m0/s1
  • InChiKey: 
    NGRYFDAHLUATBD-KSHNBWNRSA-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. 93

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.87 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 642.18 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 4.76
TPSA 74.68
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 93 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.87
Ta Structure Name Drugbank ID
0.3900 Cephalosporin analog DB02136
0.3767 Cefoxitin DB01331
0.3747 Cefiderocol DB14879
0.3739 Cephaloglycin DB00689
0.3668 RO-5045337 DB14793
0.3667 Cefaclor DB00833
0.3651 Albuvirtide DB15166
0.3622 Quinupristin DB01369
0.3607 Levamisole DB00848
0.3588 Cefalotin DB00456
0.3581 Faropenem medoxomil DB05659
0.3579 Cefalonium DB11385
0.3573 Br-Coeleneterazine DB02006
0.3558 N-Coeleneterazine DB04118
0.3556 I-Coeleneterazine DB04146