| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450603
Max Phase: Preclinical
Molecular Formula: C23H19NO4
Molecular Weight: 373.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(OC(=O)/C=C/c2cccc(Oc3ccccc3)c2)c1
Standard InChI: InChI=1S/C23H19NO4/c1-17(25)24-19-8-6-12-22(16-19)28-23(26)14-13-18-7-5-11-21(15-18)27-20-9-3-2-4-10-20/h2-16H,1H3,(H,24,25)/b14-13+
Standard InChI Key: JHWUQSJYZBIYMR-BUHFOSPRSA-N
Associated Targets(non-human)
Lipoxygenase (149 Activities)
Rattus norvegicus (775804 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 373.41 | Molecular Weight (Monoisotopic): 373.1314 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.63 |
References
| 1. Zhou J, Jiang X, He S, Jiang H, Feng F, Liu W, Qu W, Sun H.. (2019) Rational Design of Multitarget-Directed Ligands: Strategies and Emerging Paradigms., 62 (20): [PMID:31082225] [10.1021/acs.jmedchem.9b00017] |
Source
Source(1):