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ID: ALA2229901
Max Phase: Preclinical
Molecular Formula: C10H4FN3O6S
Molecular Weight: 313.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cs1
Standard InChI: InChI=1S/C10H4FN3O6S/c11-7-2-6(5-1-10(14(19)20)21-4-5)8(12(15)16)3-9(7)13(17)18/h1-4H
Standard InChI Key: WCKPXQMJEXBELR-UHFFFAOYSA-N
Associated Targets(non-human)
Mycosphaerella arachidis 441 Activities
Fusarium oxysporum 3998 Activities
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Botryosphaeria berengeriana 484 Activities
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Fusarium graminearum 1554 Activities
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Alternaria solani 773 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: 313.22 | Molecular Weight (Monoisotopic): 312.9805 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 129.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -1.43 |
References
| 1. Wang MZ, Xu H, Feng Q, Wang LZ, Wang SH, Li ZM.. (2009) Design, synthesis, and fungicidal activity of novel analogues of pyrrolnitrin., 57 (17): [PMID:19681615] [10.1021/jf902320e] |
Source
Source(1):