| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285583
Max Phase: Preclinical
Molecular Formula: C27H24N2O5
Molecular Weight: 456.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1
Standard InChI: InChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32)
Standard InChI Key: MDVYCLAYSVNYDS-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid EP2 receptor 1730 Activities
Prostanoid DP receptor 1356 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prostanoid EP4 receptor 2181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 456.50 | Molecular Weight (Monoisotopic): 456.1685 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.86 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.57 | Np Likeness Score: -0.71 |
References
| 1. Sluter MN, Hou R, Li L, Yasmen N, Yu Y, Liu J, Jiang J.. (2021) EP2 Antagonists (2011-2021): A Decade's Journey from Discovery to Therapeutics., 64 (16.0): [PMID:34352171] [10.1021/acs.jmedchem.1c00816] |
Source
Source(1):