ID: ALA5277497
Chembl Id: CHEMBL5277497
Max Phase: Preclinical
Molecular Formula: C13H14N4O3
Molecular Weight: 274.28
Associated Items:
Canonical SMILES: O=C(c1ccco1)N1CCN(c2c[nH]c(=O)cn2)CC1
Standard InChI: InChI=1S/C13H14N4O3/c18-12-9-14-11(8-15-12)16-3-5-17(6-4-16)13(19)10-2-1-7-20-10/h1-2,7-9H,3-6H2,(H,15,18)
Standard InChI Key: LFUPUJNETVTOON-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: 274.28 | Molecular Weight (Monoisotopic): 274.1066 | AlogP: 0.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.44 | CX Basic pKa: 3.07 | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.89 |
| 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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