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ID: ALA1770186
Max Phase: Preclinical
Molecular Formula: C17H18N2O5
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1CONC(=O)c1ccc[nH]1
Standard InChI: InChI=1S/C17H18N2O5/c1-22-11-14(17(21)23-2)13-7-4-3-6-12(13)10-24-19-16(20)15-8-5-9-18-15/h3-9,11,18H,10H2,1-2H3,(H,19,20)/b14-11+
Standard InChI Key: IMEHAMQDZCBMBQ-SDNWHVSQSA-N
Associated Targets(non-human)
Fusarium 166 Activities
Alternaria solani 773 Activities
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Mycosphaerella arachidis 441 Activities
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Fusarium graminearum 1554 Activities
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Physalospora piricola 50 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): 330.1216 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -0.21 |
References
| 1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM.. (2011) Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs., 46 (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031] |
Source
Source(1):