iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 645

Identifiers

  • Canonical SMILES: 
    CC[C@@H](O)CCNC(=O)[C@@H]1N[C@H](C2CCCC2)[C@@]2([C@H]1c1ccc(F)c(Cl)c1)C(=O)Nc1cc(Cl)c(F)cc21
  • InChi: 
    InChI=1S/C28H31Cl2F2N3O3/c1-2-16(36)9-10-33-26(37)24-23(15-7-8-20(31)18(29)11-15)28(25(35-24)14-5-3-4-6-14)17-12-21(32)19(30)13-22(17)34-27(28)38/h7-8,11-14,16,23-25,35-36H,2-6,9-10H2,1H3,(H,33,37)(H,34,38)/t16-,23+,24-,25-,28-/m1/s1
  • InChiKey: 
    IIMMPSUMBXQAKL-IFEKXBSVSA-N

External links


168318152

External search

Bibliography (1)

Publication Name
Shaomeng Wang, Dongguang Qin, Jianyong Chen, Shanghai Yu, The Regents Of The University Of Michigan. . New small molecule inhibitors of mdm2 and the uses thereof None. 319-8

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 0 0

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 565.17 g/mol
HBA 6
HBD 4
HBA + HBD 10
AlogP 4.88
TPSA 90.46
RB 7
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 3 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2008036168 319-8 MDM2
Q00987
Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.47
WO2008036168 319-8 MDM2
Q00987
Cellular assay Proliferation assay LNCaP cells pIC50 (half maximal inhibitory concentration, -log10) 6.02
WO2008036168 319-8 MDM2
Q00987
Cellular assay Proliferation assay HCT-116 cells p53WT pIC50 (half maximal inhibitory concentration, -log10) 5.39
WO2008036168 319-8 MDM2
Q00987
Cellular assay Proliferation assay PC-3 cells pIC50 (half maximal inhibitory concentration, -log10) 4.67
Ta Structure Name Drugbank ID
0.8371 SAR-405838 DB12541
0.6622 Milademetan DB15257
0.5367 Degarelix DB06699
0.5323 Mosapramine DB13676
0.5312 SLV-334 DB15356
0.5152 Daglutril DB05796
0.5150 Acyline DB11906
0.5133 MK-3207 DB12424
0.5112 Idasanutlin DB12325
0.5098 Abarelix DB00106
0.5060 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07090
0.5060 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE DB07222
0.5000 OPC-51803 DB05838
0.4948 OPC-14523 DB05422
0.4921 Lumateperone DB06077