| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787123
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cc(-c3ccccc3)on2)c(OC)c1
Standard InChI: InChI=1S/C18H17NO4/c1-20-13-9-16(21-2)18(17(10-13)22-3)14-11-15(23-19-14)12-7-5-4-6-8-12/h4-11H,1-3H3
Standard InChI Key: RLAAIJGGGDNTMZ-UHFFFAOYSA-N
Associated Targets(Human)
PNT1A 47 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.50 |
References
| 1. Aktaş DA,Akinalp G,Sanli F,Yucel MA,Gambacorta N,Nicolotti O,Karatas OF,Algul O,Burmaoglu S. (2020) Design, synthesis and biological evaluation of 3,5-diaryl isoxazole derivatives as potential anticancer agents., 30 (19): [PMID:32750679] [10.1016/j.bmcl.2020.127427] |
Source
Source(1):