ID: ALA5289557
Chembl Id: CHEMBL5289557
Max Phase: Preclinical
Molecular Formula: C15H18N4O3
Molecular Weight: 302.33
Associated Items:
Canonical SMILES: Cc1nc(O)c(C)c(N2CCN(C(=O)c3ccco3)CC2)n1
Standard InChI: InChI=1S/C15H18N4O3/c1-10-13(16-11(2)17-14(10)20)18-5-7-19(8-6-18)15(21)12-4-3-9-22-12/h3-4,9H,5-8H2,1-2H3,(H,16,17,20)
Standard InChI Key: RHZSXPVSNDEFGD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.33 | Molecular Weight (Monoisotopic): 302.1379 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.82 | CX Basic pKa: 2.06 | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.79 |
| 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] |
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