Compound 1845 - This compound has not been validated by a curator yet, data might be incomplete or inaccurate
Identifiers
- Canonical SMILES:
Cc3nnc4[C@H](CC(=O)OC(C)(C)C)/N=C(c1ccc(Cl)cc1)\c2c(C)c(C)sc2n34
- InChi:
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
- InChiKey:
DNVXATUJJDPFDM-KRWDZBQOSA-N
External links
 46907787 |
 CHEMBL1957266 |
 JQ1 |
External search
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Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | not available | |||
| HBA | not available | |||
| HBD | not available | |||
| HBA + HBD | not available | |||
| AlogP | not available | |||
| TPSA | not available | |||
| RB | not available |
Radar chart
Compound properties unavailable
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 |
|---|---|---|---|---|
| 0 | 0 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 0.8571 | RO-6870810 | DB15151 | |
| 0.8413 | Birabresib | DB15189 | |
| 0.7109 | Etizolam | DB09166 | |
| 0.6442 | Brotizolam | DB09017 | |
| 0.4848 | Clonazolam | DB14716 | |
| 0.4841 | Alprazolam | DB00404 | |
| 0.4806 | Triazolam | DB00897 | |
| 0.4695 | Adinazolam | DB00546 | |
| 0.4643 | Estazolam | DB01215 | |
| 0.4639 | Nitrazolam | DB14717 | |
| 0.4532 | Pyrazolam | DB14718 | |
| 0.4348 | Remimazolam | DB12404 | |
| 0.3932 | Clotiazepam | DB01559 | |
| 0.3833 | Midazolam | DB00683 | |
| 0.3758 | Bentazepam | DB14719 |