| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860656
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O
Molecular Weight: 298.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1Cl
Standard InChI: InChI=1S/C17H15ClN2O/c1-12-15(11-13-7-5-6-10-16(13)18)17(21)20(19-12)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3
Standard InChI Key: XOABSXKQEBXFFF-UHFFFAOYSA-N
Associated Targets(Human)
Carboxylesterase 2 583 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 298.77 | Molecular Weight (Monoisotopic): 298.0873 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -1.26 |
References
| 1. Qian XK, Zhang J, Song PF, Zhao YS, Ma HY, Jin Q, Wang DD, Guan XQ, Li SY, Bao X, Zou LW.. (2021) Discovery of pyrazolones as novel carboxylesterase 2 inhibitors that potently inhibit the adipogenesis in cells., 40 [PMID:33965840] [10.1016/j.bmc.2021.116187] |
Source
Source(1):