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ID: ALA417717
Max Phase: Preclinical
Molecular Formula: C21H16O5
Molecular Weight: 348.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(O)c(O)c3)c(O)c21
Standard InChI: InChI=1S/C21H16O5/c22-15-7-4-11(9-17(15)24)8-14-6-5-13-10-12-2-1-3-16(23)18(12)21(26)19(13)20(14)25/h1-7,9,22-25H,8,10H2
Standard InChI Key: QLNVCPCSZYFVQY-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: 348.35 | Molecular Weight (Monoisotopic): 348.0998 | AlogP: 3.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: 1.08 |
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):