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ID: ALA4585178
Max Phase: Preclinical
Molecular Formula: C19H14O4
Molecular Weight: 306.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)c2c(O)cccc2C2=C1CCC(c1ccccc1)O2
Standard InChI: InChI=1S/C19H14O4/c20-14-8-4-7-12-16(14)18(22)17(21)13-9-10-15(23-19(12)13)11-5-2-1-3-6-11/h1-8,15,20H,9-10H2
Standard InChI Key: IWMAWSKAKALHJM-UHFFFAOYSA-N
Associated Targets(Human)
HCT-8 3484 Activities
HL-60 67320 Activities
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SF-295 48000 Activities
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MDA-MB-435 38290 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 306.32 | Molecular Weight (Monoisotopic): 306.0892 | AlogP: 3.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: 1.63 |
References
| 1. da Silva Júnior EN, Jardim GAM, Jacob C, Dhawa U, Ackermann L, de Castro SL.. (2019) Synthesis of quinones with highlighted biological applications: A critical update on the strategies towards bioactive compounds with emphasis on lapachones., 179 [PMID:31306817] [10.1016/j.ejmech.2019.06.056] |
| 2. Gong Q, Hu J, Wang P, Li X, Zhang X.. (2021) A comprehensive review on β-lapachone: Mechanisms, structural modifications, and therapeutic potentials., 210 [PMID:33158575] [10.1016/j.ejmech.2020.112962] |
Source
Source(1):