| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866857
Max Phase: Preclinical
Molecular Formula: C22H17N3O3
Molecular Weight: 371.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(Cc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1ccccc1
Standard InChI: InChI=1S/C22H17N3O3/c26-22-19(15-17-11-7-8-14-20(17)25(27)28)21(16-9-3-1-4-10-16)23-24(22)18-12-5-2-6-13-18/h1-14,19H,15H2
Standard InChI Key: YMXICBFHJAOJDK-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: 371.40 | Molecular Weight (Monoisotopic): 371.1270 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.03 |
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):