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ID: ALA129939
Max Phase: Preclinical
Molecular Formula: C24H20O6
Molecular Weight: 404.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC
Standard InChI: InChI=1S/C24H20O6/c1-28-19-11-13(12-20(29-2)24(19)30-3)10-16-14-6-4-8-17(25)21(14)23(27)22-15(16)7-5-9-18(22)26/h4-12,25-26H,1-3H3
Standard InChI Key: FADCPZVCKSMEBE-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 259 Activities
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Tubulin 1327 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: 404.42 | Molecular Weight (Monoisotopic): 404.1260 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 0.41 |
References
| 1. Müller K, Gürster D, Piwek S, Wiegrebe W.. (1993) Antipsoriatic anthrones with modulated redox properties. 1. Novel 10-substituted 1,8-dihydroxy-9(10H)-anthracenones as inhibitors of 5-lipoxygenase., 36 (25): [PMID:8258834] [10.1021/jm00077a015] |
| 2. Nickel HC, Schmidt P, Böhm KJ, Baasner S, Müller K, Gerlach M, Unger E, Günther EG, Prinz H.. (2010) Synthesis, antiproliferative activity and inhibition of tubulin polymerization by 1,5- and 1,8-disubstituted 10H-anthracen-9-ones bearing a 10-benzylidene or 10-(2-oxo-2-phenylethylidene) moiety., 45 (8): [PMID:20537765] [10.1016/j.ejmech.2010.04.032] |
Source
Source(1):