Compound 2063
Identifiers
- Canonical SMILES:
OCC[C@@H]1O[C@H]([C@H](N(CC2CC2)C1=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
- IUPAC name:
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
- InChi:
InChI=1S/C22H23Cl2NO3/c23-17-8-6-15(7-9-17)20-21(16-2-1-3-18(24)12-16)28-19(10-11-26)22(27)25(20)13-14-4-5-14/h1-3,6-9,12,14,19-21,26H,4-5,10-11,13H2/t19-,20+,21-/m0/s1
- InChiKey:
BTFDOQOPNARQSS-HBMCJLEFSA-N
External links
![]() 71663529 |
![]() CHEMBL2347388 |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
MDM2-Like / P53 | 6.06 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 419.11 g/mol | |||
HBA | 4 | |||
HBD | 1 | |||
HBA + HBD | 5 | |||
AlogP | 4.21 | |||
TPSA | 49.77 | |||
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 |
---|---|---|---|---|---|---|---|---|
10.1021/jm400293z | compound 22 | MDM2 P56273 |
P53 P04637 |
Biochemical assay | HTRF | pIC50 (half maximal inhibitory concentration, -log10) | 6.06 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5808 | 2,5-dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-yl)-amide] | DB04190 | |
0.5790 | N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[1-amino-indan-2-OL] | DB01887 | |
0.5620 | Radafaxine | DB11790 | |
0.5575 | N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol] | DB02629 | |
0.5531 | Inhibitor BEA388 | DB04255 | |
0.5034 | Saredutant | DB06660 | |
0.5000 | (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid | DB03605 | |
0.4971 | Rolapitant | DB09291 | |
0.4967 | AZD-9164 | DB12115 | |
0.4967 | Osanetant | DB04872 | |
0.4848 | Tosedostat | DB11781 | |
0.4815 | Basifungin | DB14058 | |
0.4788 | Emodepside | DB11403 | |
0.4775 | AMG-232 | DB15299 | |
0.4762 | Benzethidine | DB01518 |