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ID: ALA288995
Max Phase: Preclinical
Molecular Formula: C24H22O4
Molecular Weight: 374.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
Standard InChI: InChI=1S/C24H22O4/c1-28-19-12-8-15(9-13-19)4-2-5-16-10-11-18-14-17-6-3-7-20(25)21(17)24(27)22(18)23(16)26/h3,6-13,25-26H,2,4-5,14H2,1H3
Standard InChI Key: BYCZLBOLNTZMNV-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: 374.44 | Molecular Weight (Monoisotopic): 374.1518 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| 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: 8.59 | CX Basic pKa: | CX LogP: 7.07 | CX LogD: 7.04 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 0.80 |
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):