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ID: ALA2288729
Max Phase: Preclinical
Molecular Formula: C14H16N2O3
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1
Standard InChI: InChI=1S/C14H16N2O3/c1-3-7(2)8-4-5-10-9(6-8)12(17)11(13(15)18)14(16)19-10/h4-7H,3,16H2,1-2H3,(H2,15,18)
Standard InChI Key: QRRRZFZQNYCYER-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Fusarium fujikuroi 210 Activities
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Rhizoctonia solani 2251 Activities
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Nakataea oryzae 97 Activities
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Bipolaris oryzae 287 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: 260.29 | Molecular Weight (Monoisotopic): 260.1161 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.22 |
References
| 1. KONISHI K, KURAGANO T, NOHARA A. (1990) Fungicidal Activity of 2-Aminochromone-3-carboxamides, 15 (2): [10.1584/jpestics.15.241] |
Source
Source(1):