ID: ALA4451779
Chembl Id: CHEMBL4451779
PubChem CID: 155521916
Max Phase: Preclinical
Molecular Formula: C17H11ClN4O
Molecular Weight: 322.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1cc(-c2ccc(Cl)cc2)[nH]c2nc(-c3ccccc3)nn12
Standard InChI: InChI=1S/C17H11ClN4O/c18-13-8-6-11(7-9-13)14-10-15(23)22-17(19-14)20-16(21-22)12-4-2-1-3-5-12/h1-10H,(H,19,20,21)
Standard InChI Key: OMTOUHCRCYZMIE-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: 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: 322.76 | Molecular Weight (Monoisotopic): 322.0621 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| 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: 10.24 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.38 |
| 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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