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ID: ALA3355650
Max Phase: Preclinical
Molecular Formula: C15H16N2O
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cnc(CCc2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C15H16N2O/c18-15-11-16-13(14-7-4-10-17(14)15)9-8-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2
Standard InChI Key: YCDNFIFPTPRDLT-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: 240.31 | Molecular Weight (Monoisotopic): 240.1263 | AlogP: 1.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.79 |
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):