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ID: ALA2228899
Max Phase: Preclinical
Molecular Formula: C16H15N3O2
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOC(=O)c1cccc2nc3ccc(N)cc3nc12
Standard InChI: InChI=1S/C16H15N3O2/c1-2-8-21-16(20)11-4-3-5-13-15(11)19-14-9-10(17)6-7-12(14)18-13/h3-7,9H,2,8,17H2,1H3
Standard InChI Key: QNVBYWRGHQCOCC-UHFFFAOYSA-N
Associated Targets(non-human)
Botryosphaeria berengeriana 484 Activities
Fusarium graminearum 1554 Activities
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Fusarium oxysporum 3998 Activities
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Mycosphaerella arachidis 441 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: 281.31 | Molecular Weight (Monoisotopic): 281.1164 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.68 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -0.53 |
References
| 1. Wang MZ, Xu H, Yu SJ, Feng Q, Wang SH, Li ZM.. (2010) Synthesis and fungicidal activity of novel aminophenazine-1-carboxylate derivatives., 58 (6): [PMID:20166721] [10.1021/jf904408c] |
Source
Source(1):