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ID: ALA2272474
Max Phase: Preclinical
Molecular Formula: C17H13Cl2NO5
Molecular Weight: 382.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(COc3ccc(Cl)cc3Cl)oc(=O)c2cc1OC
Standard InChI: InChI=1S/C17H13Cl2NO5/c1-22-14-6-10-12(7-15(14)23-2)20-16(25-17(10)21)8-24-13-4-3-9(18)5-11(13)19/h3-7H,8H2,1-2H3
Standard InChI Key: BKZXWAWOEOHXIV-UHFFFAOYSA-N
Associated Targets(non-human)
Brassica napus 1186 Activities
Echinochloa crus-galli 3685 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: 382.20 | Molecular Weight (Monoisotopic): 381.0171 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.96 |
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):