ID: ALA4455673
Chembl Id: CHEMBL4455673
PubChem CID: 155524707
Max Phase: Preclinical
Molecular Formula: C19H15ClN4O
Molecular Weight: 350.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(Cc2nc3[nH]c(-c4ccc(Cl)cc4)cc(=O)n3n2)cc1
Standard InChI: InChI=1S/C19H15ClN4O/c1-12-2-4-13(5-3-12)10-17-22-19-21-16(11-18(25)24(19)23-17)14-6-8-15(20)9-7-14/h2-9,11H,10H2,1H3,(H,21,22,23)
Standard InChI Key: XKTNEPUYOGVUBX-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: 350.81 | Molecular Weight (Monoisotopic): 350.0934 | AlogP: 3.64 | #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: 10.26 | CX Basic pKa: ┄ | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
| 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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