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ID: ALA1770187
Max Phase: Preclinical
Molecular Formula: C16H13Br3N2O4
Molecular Weight: 537.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(CONC(=O)c2[nH]c(Br)c(Br)c2Br)cc1OC
Standard InChI: InChI=1S/C16H13Br3N2O4/c1-3-6-24-10-5-4-9(7-11(10)23-2)8-25-21-16(22)14-12(17)13(18)15(19)20-14/h1,4-5,7,20H,6,8H2,2H3,(H,21,22)
Standard InChI Key: ZYGKLTXTNQOQAE-UHFFFAOYSA-N
Associated Targets(non-human)
Fusarium 166 Activities
Mycosphaerella arachidis 441 Activities
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Alternaria solani 773 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: 537.00 | Molecular Weight (Monoisotopic): 533.8425 | AlogP: 4.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.29 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -0.38 |
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):