iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1152

Identifiers

  • Canonical SMILES: 
    CC[C@@H]1CC[C@H](N1C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1)C(=O)N1CCN(CC1)C(C)=O
  • IUPAC name: 
    1-[4-[(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-ethylpyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C35H41Cl2N5O3S/c1-6-27-15-16-28(32(44)40-19-17-39(18-20-40)22(4)43)41(27)33(45)30-29(21(2)3)42-31(23-7-11-25(36)12-8-23)35(5,38-34(42)46-30)24-9-13-26(37)14-10-24/h7-14,21,27-28,31H,6,15-20H2,1-5H3/t27-,28+,31-,35+/m1/s1
  • InChiKey: 
    CSUJXSSOFXILEC-WRDOGMKISA-N

External links


58007476
CHEMBL2398244
LTZ

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. 126

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.70 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 681.23 g/mol
HBA 8
HBD 0
HBA + HBD 8
AlogP 5.50
TPSA 76.53
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 126 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.70
Ta Structure Name Drugbank ID
0.3945 Levamisole DB00848
0.3853 RO-5045337 DB14793
0.3804 Cephalosporin analog DB02136
0.3730 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3667 ONC-201 DB14844
0.3662 Cefiderocol DB14879
0.3646 Cyclotheonamide A DB04269
0.3642 Cefaclor DB00833
0.3598 Cp-Coeleneterazine DB03960
0.3549 Cephaloglycin DB00689
0.3548 Br-Coeleneterazine DB02006
0.3531 N-Coeleneterazine DB04118
0.3529 I-Coeleneterazine DB04146
0.3526 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3515 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