| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA46487
Max Phase: Preclinical
Molecular Formula: C23H20O6
Molecular Weight: 392.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2Cc2ccc(CCCc3cc(O)c(O)c(O)c3)c(O)c21
Standard InChI: InChI=1S/C23H20O6/c24-16-6-2-5-14-11-15-8-7-13(21(27)20(15)23(29)19(14)16)4-1-3-12-9-17(25)22(28)18(26)10-12/h2,5-10,24-28H,1,3-4,11H2
Standard InChI Key: UXQYMTVYTHZQRQ-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: 392.41 | Molecular Weight (Monoisotopic): 392.1260 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.49 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 6.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 1.09 |
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):