ID: ALA5271408
Chembl Id: CHEMBL5271408
Max Phase: Preclinical
Molecular Formula: C15H12N2O3
Molecular Weight: 268.27
Associated Items:
Canonical SMILES: Oc1ccc(-n2cnc(-c3ccc(O)c(O)c3)c2)cc1
Standard InChI: InChI=1S/C15H12N2O3/c18-12-4-2-11(3-5-12)17-8-13(16-9-17)10-1-6-14(19)15(20)7-10/h1-9,18-20H
Standard InChI Key: DSOXCZKHMMMEKK-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: 268.27 | Molecular Weight (Monoisotopic): 268.0848 | AlogP: 2.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.87 | CX Basic pKa: 5.02 | CX LogP: 2.86 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.36 |
| 1. Ahmadi R, Ebrahimzadeh MA.. (2020) Resveratrol - A comprehensive review of recent advances in anticancer drug design and development., 200 [PMID:32485531] [10.1016/j.ejmech.2020.112356] |
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