| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540100
Max Phase: Preclinical
Molecular Formula: C21H20N4O
Molecular Weight: 344.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2n1CCNC(=O)c1ccc(-c2c[nH]cn2)cc1
Standard InChI: InChI=1S/C21H20N4O/c1-15-12-18-4-2-3-5-20(18)25(15)11-10-23-21(26)17-8-6-16(7-9-17)19-13-22-14-24-19/h2-9,12-14H,10-11H2,1H3,(H,22,24)(H,23,26)
Standard InChI Key: BTAWNAMBKSVPRY-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: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 5.93 | CX LogP: 3.29 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.47 |
References
| 1. Amaradhi R, Banik A, Mohammed S, Patro V, Rojas A, Wang W, Motati DR, Dingledine R, Ganesh T.. (2020) Potent, Selective, Water Soluble, Brain-Permeable EP2 Receptor Antagonist for Use in Central Nervous System Disease Models., 63 (3): [PMID:31904232] [10.1021/acs.jmedchem.9b01218] |
Source
Source(1):