| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267388
Max Phase: Preclinical
Molecular Formula: C23H28N4O3S
Molecular Weight: 440.57
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2c(sc3nc(CCO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
Standard InChI: InChI=1S/C23H28N4O3S/c1-23(2)7-5-15-17(14-23)31-21-19(15)20(24-18(25-21)6-12-28)26-8-10-27(11-9-26)22(29)16-4-3-13-30-16/h3-4,13,28H,5-12,14H2,1-2H3
Standard InChI Key: SGWORYHNLSGCMZ-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: 440.57 | Molecular Weight (Monoisotopic): 440.1882 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.13 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.35 |
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):