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ID: ALA2287683
Max Phase: Preclinical
Molecular Formula: C13H14N4O2
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1nc(C)nc(NCc2ccccc2)n1
Standard InChI: InChI=1S/C13H14N4O2/c1-9-15-11(12(18)19-2)17-13(16-9)14-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15,16,17)
Standard InChI Key: ZQWVDWRLJSOXOR-UHFFFAOYSA-N
Associated Targets(non-human)
Chloroplast thylakoid membrane protein (psbA) 36 Activities
Cytochrome b6-f complex subunit 4 179 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: 258.28 | Molecular Weight (Monoisotopic): 258.1117 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 2.88 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.22 |
References
| 1. Fujimori A, Ikeda Y, Okano R, Hiraki M, Rensen JJSv, Boger P, Kohno H, Wakabayashi K. (2005) Synthesis and Inhibitory Effect on Photosynthetic Electron Transport of 1,3,5-Triazinylcarboxylic Acid Derivatives, 30 (1): [10.1584/jpestics.30.39] |
Source
Source(1):