ID: ALA5282199
Chembl Id: CHEMBL5282199
Max Phase: Preclinical
Molecular Formula: C16H20N4O3
Molecular Weight: 316.36
Associated Items:
Canonical SMILES: Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(C)n(C)c1=O
Standard InChI: InChI=1S/C16H20N4O3/c1-11-14(17-12(2)18(3)15(11)21)19-6-8-20(9-7-19)16(22)13-5-4-10-23-13/h4-5,10H,6-9H2,1-3H3
Standard InChI Key: SFBSFABFPINMEQ-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: 316.36 | Molecular Weight (Monoisotopic): 316.1535 | AlogP: 0.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.58 | CX LogP: 0.41 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.60 |
| 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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