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ID: ALA1771519
Max Phase: Preclinical
Molecular Formula: C14H14Br2N2O4
Molecular Weight: 434.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CONC(=O)c2cc(Br)c(Br)[nH]2)cc1OC
Standard InChI: InChI=1S/C14H14Br2N2O4/c1-20-11-4-3-8(5-12(11)21-2)7-22-18-14(19)10-6-9(15)13(16)17-10/h3-6,17H,7H2,1-2H3,(H,18,19)
Standard InChI Key: IGCVRIFSCLVVRA-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: 434.08 | Molecular Weight (Monoisotopic): 431.9320 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.07 |
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):