iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 929

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)N1C[C@@H](N)[C@H](F)C1
  • IUPAC name: 
    [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-[(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]methanone
  • InChi: 
    InChI=1S/C32H36Cl2FN5O2S/c1-17(2)26-27(30(42)39-18(3)5-14-25(39)29(41)38-15-23(35)24(36)16-38)43-31-37-32(4,20-8-12-22(34)13-9-20)28(40(26)31)19-6-10-21(33)11-7-19/h6-13,17-18,23-25,28H,5,14-16,36H2,1-4H3/t18-,23-,24-,25+,28-,32+/m1/s1
  • InChiKey: 
    BHEMWZZQBMMKOI-WWZIAFITSA-N

External links


58006870

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. 260

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 643.20 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.26
TPSA 82.24
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 260 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.82
Ta Structure Name Drugbank ID
0.3811 Levamisole DB00848
0.3742 Cephalosporin analog DB02136
0.3709 RO-5045337 DB14793
0.3674 Cyclotheonamide A DB04269
0.3648 ONC-201 DB14844
0.3587 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3580 Cefiderocol DB14879
0.3546 Cp-Coeleneterazine DB03960
0.3540 Cefaclor DB00833
0.3534 Br-Coeleneterazine DB02006
0.3518 N-Coeleneterazine DB04118
0.3516 I-Coeleneterazine DB04146
0.3454 Cephaloglycin DB00689
0.3443 Merotocin DB12932
0.3432 (2S)-({(5Z)-5-[(5-Ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid DB08706