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ID: ALA2289497
Max Phase: Preclinical
Molecular Formula: C19H16F3NO4
Molecular Weight: 379.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1
Standard InChI: InChI=1S/C19H16F3NO4/c1-3-26-13-8-9-14(15(24)10-13)17-16(18(23-27-17)19(20,21)22)11-4-6-12(25-2)7-5-11/h4-10,24H,3H2,1-2H3
Standard InChI Key: WSCRIPBESXNXBH-UHFFFAOYSA-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: Yes | 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: 379.33 | Molecular Weight (Monoisotopic): 379.1031 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.16 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.49 |
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):