| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273001
Max Phase: Preclinical
Molecular Formula: C19H20N4O2S
Molecular Weight: 368.46
Associated Items:
Representations
Canonical SMILES: O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C19H20N4O2S/c24-19(14-5-3-11-25-14)23-9-7-22(8-10-23)17-16-13-4-1-2-6-15(13)26-18(16)21-12-20-17/h3,5,11-12H,1-2,4,6-10H2
Standard InChI Key: URUYNFLFXWMQIN-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 55 1594 Activities
Cannabinoid CB1 receptor 20913 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cannabinoid CB2 receptor 16942 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 |
|---|
Properties
| Molecular Weight: 368.46 | Molecular Weight (Monoisotopic): 368.1307 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| 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: 3.66 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -2.40 |
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):