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ID: ALA2228908
Max Phase: Preclinical
Molecular Formula: C13H9N3O2
Molecular Weight: 239.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc2nc3c(C(=O)O)cccc3nc12
Standard InChI: InChI=1S/C13H9N3O2/c14-8-4-2-6-10-12(8)16-9-5-1-3-7(13(17)18)11(9)15-10/h1-6H,14H2,(H,17,18)
Standard InChI Key: VUJNNEZYTILMQK-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
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Properties
| Molecular Weight: 239.23 | Molecular Weight (Monoisotopic): 239.0695 | AlogP: 2.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.10 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 2.20 | CX LogP: 1.55 | CX LogD: -1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -0.11 |
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):