| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4579523
Max Phase: Preclinical
Molecular Formula: C17H16O3
Molecular Weight: 268.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cc(O)ccc1O)CCc1ccccc1
Standard InChI: InChI=1S/C17H16O3/c18-15(8-6-13-4-2-1-3-5-13)9-7-14-12-16(19)10-11-17(14)20/h1-5,7,9-12,19-20H,6,8H2/b9-7+
Standard InChI Key: ZAAMCRCSDBCHED-VQHVLOKHSA-N
Associated Targets(Human)
ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
RCC4 (73 Activities)
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RCC4/VHL (23 Activities)
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786-0 (47912 Activities)
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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: 268.31 | Molecular Weight (Monoisotopic): 268.1099 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.99 |
References
| 1. Selka A, Doiron JA, Lyons P, Dastous S, Chiasson A, Cormier M, Turcotte S, Surette ME, Touaibia M.. (2019) Discovery of a novel 2,5-dihydroxycinnamic acid-based 5-lipoxygenase inhibitor that induces apoptosis and may impair autophagic flux in RCC4 renal cancer cells., 179 [PMID:31260889] [10.1016/j.ejmech.2019.06.060] |
Source
Source(1):