iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 765

Identifiers

  • Canonical SMILES: 
    CCN(C1CN(C1)C(=O)OC(C)(C)C)C(=O)C1=C(C(C)C)N2[C@H](c3ccc(Cl)cc3)[C@@](C)(N=C2S1)c1ccc(Cl)cc1
  • IUPAC name: 
    tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate
  • InChi: 
    InChI=1S/C32H38Cl2N4O3S/c1-8-37(24-17-36(18-24)30(40)41-31(4,5)6)28(39)26-25(19(2)3)38-27(20-9-13-22(33)14-10-20)32(7,35-29(38)42-26)21-11-15-23(34)16-12-21/h9-16,19,24,27H,8,17-18H2,1-7H3/t27-,32+/m1/s1
  • InChiKey: 
    KJIWVAPUBWVPPA-ZUKKLESISA-N

External links


58006890

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. 211

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.92 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 628.20 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 6.92
TPSA 65.45
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 211 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.92
Ta Structure Name Drugbank ID
0.4012 RO-5045337 DB14793
0.3929 Levamisole DB00848
0.3891 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3625 Cefaclor DB00833
0.3616 Cephaloglycin DB00689
0.3603 ONC-201 DB14844
0.3589 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
0.3580 Cefoxitin DB01331
0.3508 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706
0.3478 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone DB02872
0.3477 Cephalexin DB00567
0.3476 Cefiderocol DB14879
0.3453 Cefadroxil DB01140
0.3433 (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(2H-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one DB08710
0.3417 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one DB07017