ID: ALA5197333
Chembl Id: CHEMBL5197333
PubChem CID: 5049702
Max Phase: Preclinical
Molecular Formula: C20H15N3O2
Molecular Weight: 329.36
Associated Items:
Canonical SMILES: COc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C20H15N3O2/c1-25-16-10-8-15(9-11-16)23-19(14-5-4-12-21-13-14)22-18-7-3-2-6-17(18)20(23)24/h2-13H,1H3
Standard InChI Key: YZWLCEKFESZIAK-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: 329.36 | Molecular Weight (Monoisotopic): 329.1164 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.03 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.14 |
| 1. Koperniku A, Garcia AA, Mochly-Rosen D.. (2022) Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation., 65 (6.0): [PMID:35239352] [10.1021/acs.jmedchem.1c01577] |
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