ID: ALA4791929
Chembl Id: CHEMBL4791929
PubChem CID: 162671809
Max Phase: Preclinical
Molecular Formula: C21H19NO5
Molecular Weight: 365.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C2=NOC(COc3ccc4c(C)cc(=O)oc4c3)C2)cc1
Standard InChI: InChI=1S/C21H19NO5/c1-13-9-21(23)26-20-11-16(7-8-18(13)20)25-12-17-10-19(22-27-17)14-3-5-15(24-2)6-4-14/h3-9,11,17H,10,12H2,1-2H3
Standard InChI Key: YFHFADOOZGXITL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 365.39 | Molecular Weight (Monoisotopic): 365.1263 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.60 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.45 |
| 1. Lingaraju GS,Balaji KS,Jayarama S,Anil SM,Kiran KR,Sadashiva MP. (2018) Synthesis of new coumarin tethered isoxazolines as potential anticancer agents., 28 (23-24): [PMID:30396758] [10.1016/j.bmcl.2018.10.046] |
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