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ID: ALA1348027
Max Phase: Preclinical
Molecular Formula: C23H26O3
Molecular Weight: 350.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
Standard InChI: InChI=1S/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
Standard InChI Key: XAOSWMJJLWRIBT-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
K562 (73714 Activities)
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COLO 205 (50209 Activities)
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IMR-32 (1082 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PrEC (20 Activities)
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WI-38 (2654 Activities)
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SF-268 (49410 Activities)
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NCI-H460 (60772 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 350.46 | Molecular Weight (Monoisotopic): 350.1882 | AlogP: 5.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. Mulakayala N, Murthy PV, Rambabu D, Aeluri M, Adepu R, Krishna GR, Reddy CM, Prasad KR, Chaitanya M, Kumar CS, Rao MV, Pal M.. (2012) Catalysis by molecular iodine: a rapid synthesis of 1,8-dioxo-octahydroxanthenes and their evaluation as potential anticancer agents., 22 (6): [PMID:22365759] [10.1016/j.bmcl.2012.01.126] |
| 3. Al-Omran F, Mohareb RM, El-Khair AA. (2013) New route for synthesis, spectroscopy, and X-ray studies of 2-[aryl-(6-hydroxy-4,4-dimethyl-2-oxocyclohex-6-enyl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-enone and 1,8-dioxo-octahydroxanthenes and antitumor evaluation, [10.1007/s00044-013-0712-3] |
Source
Source(2):