iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1325

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](C[C@H]1C(=O)N1CCOCC1)N(C)C
  • 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-(dimethylamino)pyrrolidin-2-yl]-morpholin-4-ylmethanone
  • InChi: 
    InChI=1S/C33H39Cl2N5O3S/c1-20(2)27-28(31(42)39-19-25(37(4)5)18-26(39)30(41)38-14-16-43-17-15-38)44-32-36-33(3,22-8-12-24(35)13-9-22)29(40(27)32)21-6-10-23(34)11-7-21/h6-13,20,25-26,29H,14-19H2,1-5H3/t25-,26-,29+,33-/m0/s1
  • InChiKey: 
    LZYGARLIBBKOAD-CAQQOLQPSA-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. 89

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.84 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 655.22 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 4.83
TPSA 68.69
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 89 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.84
Ta Structure Name Drugbank ID
0.3947 Cephalosporin analog DB02136
0.3825 Cephaloglycin DB00689
0.3796 Cefaclor DB00833
0.3750 RO-5045337 DB14793
0.3750 Cefiderocol DB14879
0.3733 Cefoxitin DB01331
0.3729 Albuvirtide DB15166
0.3676 Cyclotheonamide A DB04269
0.3659 Levamisole DB00848
0.3659 Cephalexin DB00567
0.3641 Ramoplanin DB04952
0.3634 Cefadroxil DB01140
0.3634 JE-2147 DB02668
0.3631 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3624 Quinupristin DB01369