| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587628
Max Phase: Preclinical
Molecular Formula: C25H29ClFN3O4S
Molecular Weight: 485.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccc(F)c2)cc1.Cl
Standard InChI: InChI=1S/C25H28FN3O4S.ClH/c1-25(2,3)19-12-10-18(11-13-19)16-29(34(32,33)22-8-4-6-20(26)14-22)17-21-7-5-9-23(28-21)27-15-24(30)31;/h4-14H,15-17H2,1-3H3,(H,27,28)(H,30,31);1H
Standard InChI Key: VTKMXAXGCSVRBD-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: 485.58 | Molecular Weight (Monoisotopic): 485.1785 | AlogP: 4.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.60 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 5.67 | CX LogP: 2.57 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.78 |
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):