| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275934
Max Phase: Preclinical
Molecular Formula: C24H25N3O3
Molecular Weight: 403.48
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2(C(=O)N3CCN(n4cc(-c5ccccc5)oc4=O)CC3)CC2)cc1
Standard InChI: InChI=1S/C24H25N3O3/c1-18-7-9-20(10-8-18)24(11-12-24)22(28)25-13-15-26(16-14-25)27-17-21(30-23(27)29)19-5-3-2-4-6-19/h2-10,17H,11-16H2,1H3
Standard InChI Key: CZSOFIVIJCNYFO-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 55 1594 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: 403.48 | Molecular Weight (Monoisotopic): 403.1896 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.76 |
References
| 1. Figuerola-Asencio L, Morales P, Zhao P, Hurst DP, Sayed SS, Colón KL, Gómez-Cañas M, Fernández-Ruiz J, Croatt MP, Reggio PH, Abood ME, Jagerovic N.. (2023) Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship., 14 (1.0): [PMID:36655130] [10.1021/acsmedchemlett.2c00325] |
Source
Source(1):