Synonyms: | |
Status: | Phase 1 |
Entry Type: | Small molecule |
Molecule Category: | UNKNOWN |
UNII: | 8LAP87DNSZ |
InChI Key | BOIPLTNGIAPDBY-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C19H22ClN5O |
Molecular Weight | 371.87 |
AlogP | 4.21 |
Hydrogen Bond Acceptor | 4.0 |
Hydrogen Bond Donor | 2.0 |
Number of Rotational Bond | 9.0 |
Polar Surface Area | 82.33 |
Molecular species | NEUTRAL |
Aromatic Rings | 2.0 |
Heavy Atoms | 26.0 |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2C
Cytochrome P450 2C19
|
- | 630 | - | - | - | |
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2C
Cytochrome P450 2C9
|
- | 120 | - | - | - | |
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2D
Cytochrome P450 2D6
|
- | 190 | - | - | - | |
Enzyme
Cytochrome P450
Cytochrome P450 family 3
Cytochrome P450 family 3A
Cytochrome P450 3A4
|
- | 220-320 | - | - | - | |
Enzyme
|
- | 1-18 | - | 3 | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Neoplasms | 1 | D009369 | ClinicalTrials |
Resources | Reference |
---|---|
ChEBI | 95016 |
ChEMBL | CHEMBL17289 |
DrugBank | DB12980 |
FDA SRS | 8LAP87DNSZ |
PDB | 2QG |
PubChem | 148198 |
SureChEMBL | SCHEMBL504150 |
ZINC | ZINC000013282570 |