ID: ALA4514017
Chembl Id: CHEMBL4514017
Cas Number: 116293-85-7
PubChem CID: 3905946
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1cc(-c2ccccc2)[nH]c2nc(Cc3ccccc3)nn12
Standard InChI: InChI=1S/C18H14N4O/c23-17-12-15(14-9-5-2-6-10-14)19-18-20-16(21-22(17)18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20,21)
Standard InChI Key: JCSWJRPKGNJAPV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| 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: 10.27 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.96 |
| 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] |
Source(1):
