iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 922

Identifiers

  • Canonical SMILES: 
    CCN(C1CN(C1)C(=O)CN(C)C)C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1
  • IUPAC name: 
    (5R,6S)-5,6-bis(4-chlorophenyl)-N-[1-[2-(dimethylamino)acetyl]azetidin-3-yl]-N-ethyl-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
  • InChi: 
    InChI=1S/C31H37Cl2N5O2S/c1-7-37(24-16-36(17-24)25(39)18-35(5)6)29(40)27-26(19(2)3)38-28(20-8-12-22(32)13-9-20)31(4,34-30(38)41-27)21-10-14-23(33)15-11-21/h8-15,19,24,28H,7,16-18H2,1-6H3/t28-,31+/m1/s1
  • InChiKey: 
    WRSJCNHXAZDPHX-MVSFAKPFSA-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. 240

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 613.20 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.13
TPSA 59.46
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 240 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.89
Ta Structure Name Drugbank ID
0.4202 Levamisole DB00848
0.4000 RO-5045337 DB14793
0.3920 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3784 Cefaclor DB00833
0.3768 ONC-201 DB14844
0.3681 Cephaloglycin DB00689
0.3633 Cephalexin DB00567
0.3605 Cefadroxil DB01140
0.3567 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3523 Cefiderocol DB14879
0.3494 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3490 N-Coeleneterazine DB04118
0.3488 I-Coeleneterazine DB04146
0.3483 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017
0.3473 Cefprozil DB01150