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ID: ALA44061
Max Phase: Preclinical
Molecular Formula: C22H18O4
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
Standard InChI: InChI=1S/C22H18O4/c1-26-17-7-5-13(6-8-17)9-14-10-16-12-15-3-2-4-18(23)20(15)22(25)21(16)19(24)11-14/h2-8,10-11,23-24H,9,12H2,1H3
Standard InChI Key: GEIDJIHUDFKLLH-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT 4069 Activities
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 259 Activities
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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: 346.38 | Molecular Weight (Monoisotopic): 346.1205 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 6.14 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 0.75 |
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):