| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272477
Max Phase: Preclinical
Molecular Formula: C15H9ClFNO3
Molecular Weight: 305.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(COc2ccc(F)cc2)nc2cc(Cl)ccc12
Standard InChI: InChI=1S/C15H9ClFNO3/c16-9-1-6-12-13(7-9)18-14(21-15(12)19)8-20-11-4-2-10(17)3-5-11/h1-7H,8H2
Standard InChI Key: NFRGGEDGLPBUJF-UHFFFAOYSA-N
Associated Targets(non-human)
Brassica napus 1186 Activities
Echinochloa crus-galli 3685 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 305.69 | Molecular Weight (Monoisotopic): 305.0255 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.48 |
References
| 1. Aibibuli Z, Wang Y, Tu H, Huang X, Zhang A.. (2012) Facile synthesis and herbicidal evaluation of 4H-3,1-benzoxazin-4-ones and 3H-quinazolin-4-ones with 2-phenoxymethyl substituents., 17 (3): [PMID:22418925] [10.3390/molecules17033181] |
Source
Source(1):