| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531171
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N4O4S
Molecular Weight: 523.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)CNc1cccc(CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)S(=O)(=O)c2cccnc2)n1
Standard InChI: InChI=1S/C26H23ClN4O4S.ClH/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33;/h1-15H,16-18H2,(H,29,30)(H,32,33);1H
Standard InChI Key: HCSFXOFJDHJHFQ-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: 523.01 | Molecular Weight (Monoisotopic): 522.1129 | AlogP: 4.68 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.49 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.06 | CX Basic pKa: 5.67 | CX LogP: 1.90 | CX LogD: 0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.54 |
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):