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ID: ALA5290179
Max Phase: Preclinical
Molecular Formula: C26H20O4
Molecular Weight: 396.44
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2ccccc2)C2(C(=O)Oc3ccccc3C2=O)C(c2ccccc2)C1
Standard InChI: InChI=1S/C26H20O4/c27-19-15-21(17-9-3-1-4-10-17)26(22(16-19)18-11-5-2-6-12-18)24(28)20-13-7-8-14-23(20)30-25(26)29/h1-14,21-22H,15-16H2
Standard InChI Key: KQMFXXCRJONEEE-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
K562 73714 Activities
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U-937 7138 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 396.44 | Molecular Weight (Monoisotopic): 396.1362 | AlogP: 4.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: 0.68 |
References
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
Source
Source(1):