| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220443
Max Phase: Preclinical
Molecular Formula: C27H25N3O2
Molecular Weight: 423.52
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCC(CO)CC1
Standard InChI: InChI=1S/C27H25N3O2/c31-18-19-13-15-30(16-14-19)27(32)22-11-12-23-24(17-22)29-26(21-9-5-2-6-10-21)25(28-23)20-7-3-1-4-8-20/h1-12,17,19,31H,13-16,18H2
Standard InChI Key: BFDXUTKDCVBJTE-UHFFFAOYSA-N
Associated Targets(Human)
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: 423.52 | Molecular Weight (Monoisotopic): 423.1947 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.69 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.86 |
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):