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ID: ALA2289493
Max Phase: Preclinical
Molecular Formula: C22H18N2O3S
Molecular Weight: 390.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3)sc2c1
Standard InChI: InChI=1S/C22H18N2O3S/c1-26-18-11-12-19-20(13-18)28-22(23-19)24-21(25)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,23,24,25)
Standard InChI Key: PUQXTGLDPPAUDX-UHFFFAOYSA-N
Associated Targets(non-human)
2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, 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: 390.46 | Molecular Weight (Monoisotopic): 390.1038 | AlogP: 4.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.83 |
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):