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ID: ALA3604098
Max Phase: Preclinical
Molecular Formula: C21H14O4
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1
Standard InChI: InChI=1S/C21H14O4/c1-24-15-6-8-16(9-7-15)25-20-12-19(22)17-10-13-4-2-3-5-14(13)11-18(17)21(20)23/h2-12H,1H3
Standard InChI Key: CSKBSJLDJMVKOU-UHFFFAOYSA-N
Associated Targets(Human)
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
IGROV-1 (47897 Activities)
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HT-29 (80576 Activities)
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Associated Targets(non-human)
Trypanosoma brucei rhodesiense (7991 Activities)
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Trypanosoma cruzi (99888 Activities)
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Leishmania donovani (89745 Activities)
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L6 (7924 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: 330.34 | Molecular Weight (Monoisotopic): 330.0892 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | 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: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: 0.54 |
References
| 1. Prati F, Bergamini C, Molina MT, Falchi F, Cavalli A, Kaiser M, Brun R, Fato R, Bolognesi ML.. (2015) 2-Phenoxy-1,4-naphthoquinones: From a Multitarget Antitrypanosomal to a Potential Antitumor Profile., 58 (16): [PMID:26237241] [10.1021/acs.jmedchem.5b00748] |
Source
Source(1):