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ID: ALA2269842
Max Phase: Preclinical
Molecular Formula: C23H27NO3
Molecular Weight: 365.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)C(C)(C)C(=O)N1CCCC1)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H27NO3/c1-17(21(25)23(2,3)22(26)24-14-7-8-15-24)18-10-9-13-20(16-18)27-19-11-5-4-6-12-19/h4-6,9-13,16-17H,7-8,14-15H2,1-3H3
Standard InChI Key: XHDGNGSDEWMQJJ-UHFFFAOYSA-N
Associated Targets(non-human)
Oncopeltus fasciatus 71 Activities
Aspergillus parasiticus 296 Activities
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Penicillium italicum 133 Activities
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Trichoderma viride 1263 Activities
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Phytophthora citrophthora 55 Activities
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Verticillium dahliae 119 Activities
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Alternaria alternata 757 Activities
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Trichothecium roseum 13 Activities
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Colletotrichum coccodes 59 Activities
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Colletotrichum gloeosporioides 560 Activities
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Geotrichum candidum 421 Activities
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Fusarium oxysporum f. sp. niveum 47 Activities
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Fusarium oxysporum f. sp. gladioli 10 Activities
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Fusarium culmorum 260 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: 365.47 | Molecular Weight (Monoisotopic): 365.1991 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.66 |
References
| 1. Cantín A, Moya P, Miranda MA, Primo J, Primo-Yúfera E.. (2000) Synthesis and biological evaluation of new analogues of the active fungal metabolites N-(2-methyl-3-oxodecanoyl)-2-pyrroline and N-(2-methyl-3-oxodec-8-enoyl)-2-pyrroline (II)., 48 (8): [PMID:10956170] [10.1021/jf990948g] |
Source
Source(1):