| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864916
Max Phase: Preclinical
Molecular Formula: C22H17BrN2O
Molecular Weight: 405.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(Cc2ccccc2)C(c2ccc(Br)cc2)=NN1c1ccccc1
Standard InChI: InChI=1S/C22H17BrN2O/c23-18-13-11-17(12-14-18)21-20(15-16-7-3-1-4-8-16)22(26)25(24-21)19-9-5-2-6-10-19/h1-14,20H,15H2
Standard InChI Key: BBBIUCJVLGQBFW-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: 405.30 | Molecular Weight (Monoisotopic): 404.0524 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.72 |
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):