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ID: ALA2289490
Max Phase: Preclinical
Molecular Formula: C20H16N4O
Molecular Weight: 328.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=N/C(=N\NC(=O)Cc2cccc3ccccc23)c2ccccc21
Standard InChI: InChI=1S/C20H16N4O/c21-19-16-10-3-4-11-17(16)20(22-19)24-23-18(25)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,23,25)(H2,21,22,24)
Standard InChI Key: WIYTYKFPIUXFBB-UHFFFAOYSA-N
Associated Targets(non-human)
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic 2 Activities
Lemna minor 73 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: 328.38 | Molecular Weight (Monoisotopic): 328.1324 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 6.33 | CX LogP: 2.62 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.02 |
References
| 1. Witschel M, Röhl F, Niggeweg R, Newton T.. (2013) In search of new herbicidal inhibitors of the non-mevalonate pathway., 69 (5): [PMID:23471898] [10.1002/ps.3479] |
Source
Source(1):