| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868313
Max Phase: Preclinical
Molecular Formula: C20H13NO3
Molecular Weight: 315.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1O)c1ccccc1-2
Standard InChI: InChI=1S/C20H13NO3/c22-20-8-4-1-5-13(20)11-18-16-7-3-2-6-15(16)17-10-9-14(21(23)24)12-19(17)18/h1-12,22H/b18-11+
Standard InChI Key: PEYKRJBXACUOOB-WOJGMQOQSA-N
Associated Targets(Human)
Apoptosis regulator BAX 73 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: 315.33 | Molecular Weight (Monoisotopic): 315.0895 | AlogP: 4.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -0.76 |
References
| 1. Liu G, Kim H, Wang P, Fricke DR, Chen H, Wang T, Shen Q, Zhou J.. (2021) Further lead optimization on Bax activators: Design, synthesis and pharmacological evaluation of 2-fluoro-fluorene derivatives for the treatment of breast cancer., 219 [PMID:33845235] [10.1016/j.ejmech.2021.113427] |
Source
Source(1):