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ID: ALA2429902
Max Phase: Preclinical
Molecular Formula: C23H28O4
Molecular Weight: 368.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2)=C(O)C1
Standard InChI: InChI=1S/C23H28O4/c1-22(2)10-15(24)20(16(25)11-22)19(14-8-6-5-7-9-14)21-17(26)12-23(3,4)13-18(21)27/h5-9,19,24,26H,10-13H2,1-4H3
Standard InChI Key: COBPEFBBTXOMCZ-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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Associated Targets(non-human)
Klebsiella pneumoniae (43867 Activities)
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Bacillus cereus (7522 Activities)
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Escherichia coli (133304 Activities)
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Salmonella enterica (1497 Activities)
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Streptococcus pyogenes (16140 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: 368.47 | Molecular Weight (Monoisotopic): 368.1988 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.76 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: 0.10 |
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] |
| 2. Bhattacharjee D, Sheet SK, Khatua S, Biswas K, Joshi S, Myrboh B.. (2018) A reusable magnetic nickel nanoparticle based catalyst for the aqueous synthesis of diverse heterocycles and their evaluation as potential anti-bacterial agent., 26 (18): [PMID:30177493] [10.1016/j.bmc.2018.08.033] |
Source
Source(1):