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ID: ALA3355651
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(Cc2ccccc2)[nH]c(=O)c2cccn12
Standard InChI: InChI=1S/C16H14N2O2/c1-11(19)15-13(10-12-6-3-2-4-7-12)17-16(20)14-8-5-9-18(14)15/h2-9H,10H2,1H3,(H,17,20)
Standard InChI Key: NHLSUHWCECGWQN-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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A-431 6446 Activities
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HUVEC 11049 Activities
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Associated Targets(non-human)
L929 3802 Activities
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Mucor hiemalis 184 Activities
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Wickerhamomyces anomalus 305 Activities
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Candida albicans 78123 Activities
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Saccharomyces cerevisiae 19171 Activities
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Pseudomonas aeruginosa 123386 Activities
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Chromobacterium violaceum 349 Activities
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Escherichia coli 133304 Activities
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Paenibacillus polymyxa 51 Activities
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Mycolicibacterium diernhoferi 48 Activities
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Staphylococcus aureus 210822 Activities
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Nocardia sp. 39 Activities
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Molecule Features
| Natural Product: Yes | 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: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.69 |
References
| 1. Jansen R, Sood S, Mohr KI, Kunze B, Irschik H, Stadler M, Müller R.. (2014) Nannozinones and sorazinones, unprecedented pyrazinones from myxobacteria., 77 (11): [PMID:25397992] [10.1021/np500632c] |
Source
Source(1):