| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4594090
Max Phase: Preclinical
Molecular Formula: C26H30N4O4S
Molecular Weight: 494.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CCC1
Standard InChI: InChI=1S/C26H30N4O4S/c1-2-26(13-5-14-26)21-11-9-20(10-12-21)18-30(35(33,34)23-7-4-15-27-16-23)19-22-6-3-8-24(29-22)28-17-25(31)32/h3-4,6-12,15-16H,2,5,13-14,17-19H2,1H3,(H,28,29)(H,31,32)
Standard InChI Key: XZECEGGYSLNIAK-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: 494.62 | Molecular Weight (Monoisotopic): 494.1988 | AlogP: 4.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 112.49 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.07 | CX Basic pKa: 5.67 | CX LogP: 1.63 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.19 |
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):