iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 246

Identifiers

  • Canonical SMILES: 
    CC(C)CN(CC(=O)N1CCN(CC1)C(C)=O)C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1
  • IUPAC name: 
    (5R,6S)-N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5,6-bis(4-chlorophenyl)-6-methyl-N-(2-methylpropyl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
  • InChi: 
    InChI=1S/C34H41Cl2N5O3S/c1-21(2)19-40(20-28(43)39-17-15-38(16-18-39)23(5)42)32(44)30-29(22(3)4)41-31(24-7-11-26(35)12-8-24)34(6,37-33(41)45-30)25-9-13-27(36)14-10-25/h7-14,21-22,31H,15-20H2,1-6H3/t31-,34+/m1/s1
  • InChiKey: 
    SHAUOSYVPXCRBM-FJQKOURKSA-N

External links


58007097

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. 105

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 669.23 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.19
TPSA 76.53
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 105 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.74
Ta Structure Name Drugbank ID
0.4191 Levamisole DB00848
0.4038 RO-5045337 DB14793
0.3914 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3779 Cefaclor DB00833
0.3763 ONC-201 DB14844
0.3677 Cephaloglycin DB00689
0.3630 Cephalexin DB00567
0.3603 Cefadroxil DB01140
0.3565 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3557 Cefiderocol DB14879
0.3492 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3471 Cefprozil DB01150
0.3468 Cephalosporin analog DB02136
0.3460 Cefoperazone DB01329
0.3449 N-Coeleneterazine DB04118