| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281025
Max Phase: Preclinical
Molecular Formula: C22H23N5O3S2
Molecular Weight: 469.59
Associated Items:
Representations
Canonical SMILES: Cc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c2c3c(sc2n1)CCCC3
Standard InChI: InChI=1S/C22H23N5O3S2/c1-12-13(2)26-30-21(12)27-32(28,29)16-10-8-15(9-11-16)25-20-19-17-6-4-5-7-18(17)31-22(19)24-14(3)23-20/h8-11,27H,4-7H2,1-3H3,(H,23,24,25)
Standard InChI Key: UIIXIQYNSYAFGG-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: 469.59 | Molecular Weight (Monoisotopic): 469.1242 | AlogP: 5.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.01 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.77 | CX Basic pKa: 3.94 | CX LogP: 4.83 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -2.36 |
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):