Compound 446
Identifiers
- Canonical SMILES:
CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1CCC[C@H]1c1cc2ccnc(-c3ccccc3)c2[nH]1
- IUPAC name:
(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(7-phenyl-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
- InChi:
InChI=1S/C28H35N5O3/c1-18(29-2)27(34)32-26(20-11-15-36-16-12-20)28(35)33-14-6-9-23(33)22-17-21-10-13-30-24(25(21)31-22)19-7-4-3-5-8-19/h3-5,7-8,10,13,17-18,20,23,26,29,31H,6,9,11-12,14-16H2,1-2H3,(H,32,34)/t18-,23-,26-/m0/s1
- InChiKey:
IKVUPSWUHVVHKV-WMDMVVLCSA-N
External links
46175910 |
External search
Bibliography (1)
Publication | Name |
---|---|
Philippe Bergeron, Michael F. T. Koehler, Genentech, Inc.. . Azaindole inhibitors of iap None. | 1 |
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
2 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
XIAP / Smac | 7.04 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 489.27 g/mol | |||
HBA | 8 | |||
HBD | 3 | |||
HBA + HBD | 11 | |||
AlogP | 2.05 | |||
TPSA | 99.35 | |||
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 | 2 | 0 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
WO2010021934 | 1 | XIAP P98170 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.29 | |
WO2010021934 | 1 | XIAP P98170 |
|
Biochemical assay | Fluorescence Polarization | pKi (inhibition constant, -log10) | 7.04 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5413 | Ravidasvir | DB15652 | |
0.5317 | Delanzomib | DB11956 | |
0.5310 | Samatasvir | DB12660 | |
0.5303 | Velpatasvir | DB11613 | |
0.5169 | 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one | DB08738 | |
0.5146 | Daclatasvir | DB09102 | |
0.5144 | Indinavir | DB00224 | |
0.5142 | N,N-[2,5-O-dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] | DB03803 | |
0.5118 | Yohimbine | DB01392 | |
0.5114 | Odalasvir | DB13041 | |
0.5081 | Ledipasvir | DB09027 | |
0.5045 | Eluxadoline | DB09272 | |
0.4928 | CP-320626 | DB03383 | |
0.4883 | (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One | DB02191 | |
0.4870 | Metoserpate | DB11530 |