| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275947
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S
Molecular Weight: 390.47
Associated Items:
Representations
Canonical SMILES: O=C(c1ccco1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
Standard InChI: InChI=1S/C21H18N4O2S/c26-21(17-7-4-12-27-17)25-10-8-24(9-11-25)19-16-13-18(15-5-2-1-3-6-15)28-20(16)23-14-22-19/h1-7,12-14H,8-11H2
Standard InChI Key: KNHSTZQVQKIQHZ-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: 390.47 | Molecular Weight (Monoisotopic): 390.1150 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.85 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.98 |
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):