| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280091
Max Phase: Preclinical
Molecular Formula: C26H33N5O3S
Molecular Weight: 495.65
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
Standard InChI: InChI=1S/C26H33N5O3S/c1-26(2)6-5-18-20(16-26)35-24-22(18)23(27-21(28-24)17-29-11-14-33-15-12-29)30-7-9-31(10-8-30)25(32)19-4-3-13-34-19/h3-4,13H,5-12,14-17H2,1-2H3
Standard InChI Key: KZSFVFHUEBOBEO-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: 495.65 | Molecular Weight (Monoisotopic): 495.2304 | AlogP: 3.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.74 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -1.80 |
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):