Compound 1433
Identifiers
- Canonical SMILES:
COC1=CC(=N\C1=C\c1[nH]c(C)cc1C)c1cc2ccccc2[nH]1
- IUPAC name:
(2E)-2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
- InChi:
InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10+
- InChiKey:
RFTSSZJZXOSICM-VXLYETTFSA-N
External links
 11244031 |
 24539359 |
External search
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Bibliography (1)
| Publication | Name |
|---|---|
| Green DR, Reed JC. . Mitochondria and apoptosis. Science (New York, N.Y.). | obatoclax |
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 3 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| BCL2-Like / BAX | 5.54 | cancer | Inhibition |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 317.15 g/mol | |||
| HBA | 4 | |||
| HBD | 2 | |||
| HBA + HBD | 6 | |||
| AlogP | 3.14 | |||
| TPSA | 53.17 | |||
| RB | 3 |
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 | 3 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 9721092 | obatoclax | BCL2 P10415 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 5.52 | |
| 9721092 | obatoclax | B2LA1 Q16548 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 5.54 | |
| 9721092 | obatoclax | MCL1 Q07820 |
|
Biochemical assay | ELISA | pIC50 (half maximal inhibitory concentration, -log10) | 5.30 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 1.0000 | Obatoclax | DB12191 | |
| 0.3988 | Protoporphyrin | DB02285 | |
| 0.3972 | 5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine | DB01999 | |
| 0.3908 | N-Methylmesoporphyrin | DB01911 | |
| 0.3877 | Mesobiliverdin IV alpha | DB04363 | |
| 0.3866 | difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron | DB07509 | |
| 0.3860 | Coproporphyrin I | DB03727 | |
| 0.3830 | Biliverdine IX Alpha | DB02073 | |
| 0.3691 | Temoporfin | DB11630 | |
| 0.3634 | Talaporfin | DB11812 | |
| 0.3602 | Verteporfin | DB00460 | |
| 0.3601 | 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a | DB15243 | |
| 0.3600 | Harmaline | DB13875 | |
| 0.3553 | Chlorophyll A | DB02133 | |
| 0.3523 | Biliverdin Ix Gamma Chromophore | DB02864 |