ID: ALA5279450
Chembl Id: CHEMBL5279450
Max Phase: Preclinical
Molecular Formula: C15H16N6O2
Molecular Weight: 312.33
Associated Items:
Canonical SMILES: Cn1ncc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c21
Standard InChI: InChI=1S/C15H16N6O2/c1-19-13-11(9-18-19)16-10-17-14(13)20-4-6-21(7-5-20)15(22)12-3-2-8-23-12/h2-3,8-10H,4-7H2,1H3
Standard InChI Key: QFFMXYMUAZPAJV-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: 312.33 | Molecular Weight (Monoisotopic): 312.1335 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.05 | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.96 |
| 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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