| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281110
Max Phase: Preclinical
Molecular Formula: C24H29N5O3S
Molecular Weight: 467.60
Associated Items:
Representations
Canonical SMILES: O=C(c1ccco1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C24H29N5O3S/c30-24(18-5-3-13-32-18)29-9-7-28(8-10-29)22-21-17-4-1-2-6-19(17)33-23(21)26-20(25-22)16-27-11-14-31-15-12-27/h3,5,13H,1-2,4,6-12,14-16H2
Standard InChI Key: QEVUAKDVSVJAFV-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: 467.60 | Molecular Weight (Monoisotopic): 467.1991 | AlogP: 2.96 | #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: 4.75 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -2.44 |
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):