ID: ALA5219034
Chembl Id: CHEMBL5219034
PubChem CID: 135300438
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Associated Items:
Canonical SMILES: COc1nccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc12
Standard InChI: InChI=1S/C24H22N4O2/c1-30-23-19-7-5-17(13-16(19)9-10-25-23)22-15-26-20-8-6-18(14-21(20)27-22)24(29)28-11-3-2-4-12-28/h5-10,13-15H,2-4,11-12H2,1H3
Standard InChI Key: WVPWRVGMZDPNJF-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: 398.47 | Molecular Weight (Monoisotopic): 398.1743 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.13 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.23 |
| 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] |
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