ID: ALA4473592
Chembl Id: CHEMBL4473592
PubChem CID: 155536482
Max Phase: Preclinical
Molecular Formula: C20H18N4O
Molecular Weight: 330.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(Cc2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1
Standard InChI: InChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)12-18-22-20-21-17(13-19(25)24(20)23-18)11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)
Standard InChI Key: QVFGPRNEQAHOTP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 330.39 | Molecular Weight (Monoisotopic): 330.1481 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: ┄ | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.97 |
| 1. Huang L, Ding J, Li M, Hou Z, Geng Y, Li X, Yu H.. (2020) Discovery of [1,2,4]-triazolo [1,5-a]pyrimidine-7(4H)-one derivatives as positive modulators of GABAA1 receptor with potent anticonvulsant activity and low toxicity., 185 [PMID:31708184] [10.1016/j.ejmech.2019.111824] |
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