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ID: ALA2289496
Max Phase: Preclinical
Molecular Formula: C22H20N4O2
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OCc1ccccc1
Standard InChI: InChI=1S/C22H20N4O2/c1-27-20-12-11-17(13-21(20)28-15-16-7-3-2-4-8-16)14-23-26-22-24-18-9-5-6-10-19(18)25-22/h2-14H,15H2,1H3,(H2,24,25,26)/b23-14+
Standard InChI Key: BRRYIDXYBRUCRB-OEAKJJBVSA-N
Associated Targets(non-human)
1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic 5 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: 372.43 | Molecular Weight (Monoisotopic): 372.1586 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 5.88 | CX LogP: 5.18 | CX LogD: 5.16 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.08 |
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):