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ID: ALA2429903
Max Phase: Preclinical
Molecular Formula: C21H26O5
Molecular Weight: 358.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)=C(O)C1
Standard InChI: InChI=1S/C21H26O5/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,19,22,24H,8-11H2,1-4H3
Standard InChI Key: RKMJIQVIUDDIGN-UHFFFAOYSA-N
Associated Targets(Human)
PrEC (20 Activities)
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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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: 358.43 | Molecular Weight (Monoisotopic): 358.1780 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.35 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.13 |
References
| 1. 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(1):