| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469197
Max Phase: Preclinical
Molecular Formula: C16H17ClN4O
Molecular Weight: 316.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1nc2[nH]c(-c3ccc(Cl)cc3)cc(=O)n2n1
Standard InChI: InChI=1S/C16H17ClN4O/c1-2-3-4-5-14-19-16-18-13(10-15(22)21(16)20-14)11-6-8-12(17)9-7-11/h6-10H,2-5H2,1H3,(H,18,19,20)
Standard InChI Key: IFFXCOZZZIFOAZ-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 316.79 | Molecular Weight (Monoisotopic): 316.1091 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| 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: 10.27 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | 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):