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ID: ALA3330523
Max Phase: Preclinical
Molecular Formula: C18H14O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccc3cc(O)ccc3c2)cc(C=O)c1O
Standard InChI: InChI=1S/C18H14O4/c1-22-17-9-14(7-15(10-19)18(17)21)12-2-3-13-8-16(20)5-4-11(13)6-12/h2-10,20-21H,1H3
Standard InChI Key: KNGQMVMXCAVBMM-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
A549 127892 Activities
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HeLa 62764 Activities
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DNA topoisomerase II alpha 6317 Activities
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Associated Targets(non-human)
DNA topoisomerase 41 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
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Properties
| Molecular Weight: 294.31 | Molecular Weight (Monoisotopic): 294.0892 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 0.62 |
References
| 1. Chen W, Shen Y, Li Z, Zhang M, Lu C, Shen Y.. (2014) Design and synthesis of 2-phenylnaphthalenoids as inhibitors of DNA topoisomeraseIIα and antitumor agents., 86 [PMID:25240702] [10.1016/j.ejmech.2014.08.073] |
Source
Source(1):