| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219034
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Associated Items:
Representations
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
Associated Targets(Human)
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| 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: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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
Source(1):