ID: ALA4463919
Chembl Id: CHEMBL4463919
PubChem CID: 155529826
Max Phase: Preclinical
Molecular Formula: C18H13ClN4O
Molecular Weight: 336.78
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1cc(-c2ccccc2)[nH]c2nc(Cc3ccc(Cl)cc3)nn12
Standard InChI: InChI=1S/C18H13ClN4O/c19-14-8-6-12(7-9-14)10-16-21-18-20-15(11-17(24)23(18)22-16)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,20,21,22)
Standard InChI Key: OWOZSHJYDPMLNY-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.78 | Molecular Weight (Monoisotopic): 336.0778 | AlogP: 3.33 | #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: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.19 |
| 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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