ID: ALA5175372
Chembl Id: CHEMBL5175372
PubChem CID: 168272044
Max Phase: Preclinical
Molecular Formula: C11H9NO3
Molecular Weight: 203.20
Associated Items:
Canonical SMILES: COCc1nc2ccc3occc3c2o1
Standard InChI: InChI=1S/C11H9NO3/c1-13-6-10-12-8-2-3-9-7(4-5-14-9)11(8)15-10/h2-5H,6H2,1H3
Standard InChI Key: IJMMUNGKBIHKTG-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: | 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: 203.20 | Molecular Weight (Monoisotopic): 203.0582 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -0.06 |
| 1. Neha K, Wakode S.. (2021) Contemporary advances of cyclic molecules proposed for inflammation., 221 [PMID:34029774] [10.1016/j.ejmech.2021.113493] |
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