iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 997

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(CCO)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]-[4-(2-hydroxyethyl)-3,3-dimethylpiperazin-1-yl]methanone
  • InChi: 
    InChI=1S/C36H45Cl2N5O3S/c1-22(2)29-30(33(46)42-23(3)7-16-28(42)32(45)40-17-18-41(19-20-44)35(4,5)21-40)47-34-39-36(6,25-10-14-27(38)15-11-25)31(43(29)34)24-8-12-26(37)13-9-24/h8-15,22-23,28,31,44H,7,16-21H2,1-6H3/t23-,28+,31-,36+/m1/s1
  • InChiKey: 
    HSWCARFRAWSEQL-HNENRWDKSA-N

External links


58006884

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. 219

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 8.40 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 697.26 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.76
TPSA 79.69
RB 7
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 219 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 8.40
Ta Structure Name Drugbank ID
0.4000 Cephalosporin analog DB02136
0.3879 RO-5045337 DB14793
0.3870 Levamisole DB00848
0.3846 Cefaclor DB00833
0.3823 Cefiderocol DB14879
0.3758 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3746 Cephaloglycin DB00689
0.3739 Cp-Coeleneterazine DB03960
0.3726 Br-Coeleneterazine DB02006
0.3711 N-Coeleneterazine DB04118
0.3708 I-Coeleneterazine DB04146
0.3705 Cephalexin DB00567
0.3677 Cefadroxil DB01140
0.3647 Cefoperazone DB01329
0.3630 Cyclotheonamide A DB04269