iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1358

Identifiers

  • Canonical SMILES: 
    CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c1ccc(Cl)cc1)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1c1nnn[nH]1
  • IUPAC name: 
    [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C27H27Cl2N7OS/c1-15(2)21-22(25(37)35-14-4-5-20(35)24-31-33-34-32-24)38-26-30-27(3,17-8-12-19(29)13-9-17)23(36(21)26)16-6-10-18(28)11-7-16/h6-13,15,20,23H,4-5,14H2,1-3H3,(H,31,32,33,34)/t20-,23+,27-/m0/s1
  • InChiKey: 
    REHKEFZCVMTLBW-OSADXMDESA-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. 99

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.71 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 567.14 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.33
TPSA 90.37
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 99 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.71
Ta Structure Name Drugbank ID
0.4109 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3892 RO-5045337 DB14793
0.3773 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3713 ONC-201 DB14844
0.3680 Levamisole DB00848
0.3552 Br-Coeleneterazine DB02006
0.3536 N-Coeleneterazine DB04118
0.3534 I-Coeleneterazine DB04146
0.3489 Cp-Coeleneterazine DB03960
0.3472 Cefoperazone DB01329
0.3463 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3398 Cefiderocol DB14879
0.3377 Cefpiramide DB00430
0.3372 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3352 Ponesimod DB12016