iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 104

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]1C(=O)N1CC[C@H](C1)N(C)C
  • IUPAC name: 
    [(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
  • InChi: 
    InChI=1S/C33H39Cl2N5O2S/c1-20(2)27-28(31(42)39-17-6-7-26(39)30(41)38-18-16-25(19-38)37(4)5)43-32-36-33(3,22-10-14-24(35)15-11-22)29(40(27)32)21-8-12-23(34)13-9-21/h8-15,20,25-26,29H,6-7,16-19H2,1-5H3/t25-,26+,29-,33+/m1/s1
  • InChiKey: 
    SBANPWTXZIIDBN-HOFLKKASSA-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. 95

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 7.74 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 639.22 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 5.45
TPSA 59.46
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 95 MDM2
Q00987
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 7.74
Ta Structure Name Drugbank ID
0.3961 Levamisole DB00848
0.3865 RO-5045337 DB14793
0.3818 ONC-201 DB14844
0.3742 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone DB04144
0.3706 Cyclotheonamide A DB04269
0.3689 Cephalosporin analog DB02136
0.3654 Cefaclor DB00833
0.3636 Cefiderocol DB14879
0.3560 Cephaloglycin DB00689
0.3559 Merotocin DB12932
0.3557 Br-Coeleneterazine DB02006
0.3541 N-Coeleneterazine DB04118
0.3539 I-Coeleneterazine DB04146
0.3528 JE-2147 DB02668
0.3508 Cephalexin DB00567