ID: ALA2269472
Chembl Id: CHEMBL2269472
PubChem CID: 122177250
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O3
Molecular Weight: 342.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CON=C(c1ccon1)c1ccccc1COc1ccccc1Cl
Standard InChI: InChI=1S/C18H15ClN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3
Standard InChI Key: JNUXYRGFZBJKNA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.78 | Molecular Weight (Monoisotopic): 342.0771 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.34 |
| 1. KAI H, ICHIBA T, TOMIDA M, MASUKO M. (1999) Synthesis and Fungicidal Activities of 3-(-Alkoxyiminobenzyl)isoxazole Derivatives, 24 (2): [10.1584/jpestics.24.149] |
Source(1):
