| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4440021
Max Phase: Preclinical
Molecular Formula: C19H15ClN4O
Molecular Weight: 350.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(Cc2ccccc2)[nH]c2nc(Cc3ccc(Cl)cc3)nn12
Standard InChI: InChI=1S/C19H15ClN4O/c20-15-8-6-14(7-9-15)11-17-22-19-21-16(12-18(25)24(19)23-17)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,22,23)
Standard InChI Key: QXRKKYPVOYSNFS-UHFFFAOYSA-N
Associated Targets(non-human)
Cortical neurone 420 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 350.81 | Molecular Weight (Monoisotopic): 350.0934 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.09 |
References
| 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
Source(1):