| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269542
Max Phase: Preclinical
Molecular Formula: C21H20N4O
Molecular Weight: 344.42
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(-c2c[nH]cn2)cc1
Standard InChI: InChI=1S/C21H20N4O/c1-14-17(18-4-2-3-5-19(18)25-14)10-11-23-21(26)16-8-6-15(7-9-16)20-12-22-13-24-20/h2-9,12-13,25H,10-11H2,1H3,(H,22,24)(H,23,26)
Standard InChI Key: XMWMPTMQNJXLNV-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid EP2 receptor 1730 Activities
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 |
|---|
Properties
| Molecular Weight: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 5.93 | CX LogP: 3.27 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.91 |
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):