| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566584
Max Phase: Preclinical
Molecular Formula: C24H29ClN4O4S
Molecular Weight: 468.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)c1.Cl
Standard InChI: InChI=1S/C24H28N4O4S.ClH/c1-24(2,3)19-8-4-7-18(13-19)16-28(33(31,32)21-10-6-12-25-14-21)17-20-9-5-11-22(27-20)26-15-23(29)30;/h4-14H,15-17H2,1-3H3,(H,26,27)(H,29,30);1H
Standard InChI Key: BRCBZWQABRSVFH-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: 468.58 | Molecular Weight (Monoisotopic): 468.1831 | AlogP: 3.66 | #Rotatable Bonds: 9 |
| 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: 3.06 | CX Basic pKa: 5.67 | CX LogP: 1.20 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.73 |
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):