| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA44880
Max Phase: Preclinical
Molecular Formula: C21H16O4
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2Cc2ccc(Cc3ccccc3O)c(O)c21
Standard InChI: InChI=1S/C21H16O4/c22-16-6-2-1-4-12(16)10-15-9-8-14-11-13-5-3-7-17(23)18(13)21(25)19(14)20(15)24/h1-9,22-24H,10-11H2
Standard InChI Key: VVNCCCXQSQLSNG-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT 4069 Activities
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 259 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: Small molecule | 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: 332.36 | Molecular Weight (Monoisotopic): 332.1049 | AlogP: 3.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.01 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: 0.94 |
References
| 1. Müller K, Leukel P, Ziereis K, Gawlik I.. (1994) Antipsoriatic anthrones with modulated redox properties. 2. Novel derivatives of chrysarobin and isochrysarobin--antiproliferative activity and 5-lipoxygenase inhibition., 37 (11): [PMID:8201600] [10.1021/jm00037a017] |
Source
Source(1):