ID: ALA5221101
Chembl Id: CHEMBL5221101
PubChem CID: 137281323
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Associated Items:
Canonical SMILES: O=C(c1ccc2c(=O)[nH]c(-c3ccccc3)nc2c1)N1CCCCC1
Standard InChI: InChI=1S/C20H19N3O2/c24-19-16-10-9-15(20(25)23-11-5-2-6-12-23)13-17(16)21-18(22-19)14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,21,22,24)
Standard InChI Key: KTHDCLLFUXPSOA-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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.95 | CX Basic pKa: 3.67 | CX LogP: 2.78 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.29 |
| 1. Hu B, Toda K, Wang X, Antczak MI, Smith J, Geboers S, Nishikawa G, Li H, Dawson D, Fink S, Desai AB, Williams NS, Markowitz SD, Ready JM.. (2022) Orally Bioavailable Quinoxaline Inhibitors of 15-Prostaglandin Dehydrogenase (15-PGDH) Promote Tissue Repair and Regeneration., 65 (22.0): [PMID:36322935] [10.1021/acs.jmedchem.2c01299] |
Source(1):
