ID: ALA4525410
Chembl Id: CHEMBL4525410
PubChem CID: 155543177
Max Phase: Preclinical
Molecular Formula: C19H14ClFN4O
Molecular Weight: 368.80
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1cc(Cc2ccc(Cl)cc2)[nH]c2nc(Cc3ccc(F)cc3)nn12
Standard InChI: InChI=1S/C19H14ClFN4O/c20-14-5-1-12(2-6-14)9-16-11-18(26)25-19(22-16)23-17(24-25)10-13-3-7-15(21)8-4-13/h1-8,11H,9-10H2,(H,22,23,24)
Standard InChI Key: PIGOOLRMYFLPBB-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: 368.80 | Molecular Weight (Monoisotopic): 368.0840 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| 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: 10.46 | CX Basic pKa: ┄ | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.33 |
| 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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