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ID: ALA1770183
Max Phase: Preclinical
Molecular Formula: C17H16Br2N2O5
Molecular Weight: 488.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1CONC(=O)c1cc(Br)c(Br)[nH]1
Standard InChI: InChI=1S/C17H16Br2N2O5/c1-24-9-12(17(23)25-2)11-6-4-3-5-10(11)8-26-21-16(22)14-7-13(18)15(19)20-14/h3-7,9,20H,8H2,1-2H3,(H,21,22)/b12-9+
Standard InChI Key: YZVHCGXYLPJXLD-FMIVXFBMSA-N
Associated Targets(non-human)
Mycosphaerella arachidis 441 Activities
Alternaria solani 773 Activities
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Fusarium 166 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: 488.13 | Molecular Weight (Monoisotopic): 485.9426 | AlogP: 3.56 | #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: 11.57 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: 0.26 |
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):