| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548451
Max Phase: Preclinical
Molecular Formula: C26H32ClN3O5S
Molecular Weight: 497.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.Cl
Standard InChI: InChI=1S/C26H31N3O5S.ClH/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31;/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31);1H
Standard InChI Key: QLTGIBRZYLREQV-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid EP2 receptor 1730 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 497.62 | Molecular Weight (Monoisotopic): 497.1984 | AlogP: 4.28 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.83 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: 5.67 | CX LogP: 2.28 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.42 |
References
| 1. Iwamura R, Tanaka M, Okanari E, Kirihara T, Odani-Kawabata N, Shams N, Yoneda K.. (2018) Identification of a Selective, Non-Prostanoid EP2 Receptor Agonist for the Treatment of Glaucoma: Omidenepag and its Prodrug Omidenepag Isopropyl., 61 (15): [PMID:29995405] [10.1021/acs.jmedchem.8b00808] |
Source
Source(1):