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ID: ALA2289498
Max Phase: Preclinical
Molecular Formula: C19H13N3O3S
Molecular Weight: 363.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1
Standard InChI: InChI=1S/C19H13N3O3S/c23-18(24)13-7-5-12(6-8-13)16-10-9-14(25-16)11-20-22-19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,21,22)(H,23,24)/b20-11+
Standard InChI Key: QJUDVTCHBGKWSR-RGVLZGJSSA-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: 363.40 | Molecular Weight (Monoisotopic): 363.0678 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 3.14 | CX LogP: 4.49 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.77 |
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):