iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 201

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1[C@H](C)CC[C@H]1C(=O)N1CCN(C)C(C)(C)C1
  • IUPAC name: 
    [(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
  • InChi: 
    InChI=1S/C35H43Cl2N5O2S/c1-21(2)28-29(32(44)41-22(3)8-17-27(41)31(43)40-19-18-39(7)34(4,5)20-40)45-33-38-35(6,24-11-15-26(37)16-12-24)30(42(28)33)23-9-13-25(36)14-10-23/h9-16,21-22,27,30H,8,17-20H2,1-7H3/t22-,27+,30-,35+/m1/s1
  • InChiKey: 
    LCCCYUDWOIWMBN-SSWZFYISSA-N

External links


58007280
CHEMBL2398239

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. 204

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.72 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 667.25 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 6.45
TPSA 59.46
RB 5
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 204 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.72
Ta Structure Name Drugbank ID
0.3961 Levamisole DB00848
0.3865 RO-5045337 DB14793
0.3815 Cephalosporin analog DB02136
0.3742 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3679 ONC-201 DB14844
0.3671 Cefiderocol DB14879
0.3658 Cyclotheonamide A DB04269
0.3654 Cefaclor DB00833
0.3569 Cp-Coeleneterazine DB03960
0.3560 Cephaloglycin DB00689
0.3557 Br-Coeleneterazine DB02006
0.3541 N-Coeleneterazine DB04118
0.3539 I-Coeleneterazine DB04146
0.3527 Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate DB04692
0.3508 Cephalexin DB00567