| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554216
Max Phase: Preclinical
Molecular Formula: C20H28ClN3O4S
Molecular Weight: 405.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1.Cl
Standard InChI: InChI=1S/C20H27N3O4S.ClH/c1-20(2,3)16-10-8-15(9-11-16)13-23(28(4,26)27)14-17-6-5-7-18(22-17)21-12-19(24)25;/h5-11H,12-14H2,1-4H3,(H,21,22)(H,24,25);1H
Standard InChI Key: BWLSFWCAVXMXLH-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: 405.52 | Molecular Weight (Monoisotopic): 405.1722 | AlogP: 2.84 | #Rotatable Bonds: 8 |
| 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: 3.16 | CX Basic pKa: 5.67 | CX LogP: 0.34 | CX LogD: -1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.43 |
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):