ID: ALA4539102
Chembl Id: CHEMBL4539102
PubChem CID: 155550040
Max Phase: Preclinical
Molecular Formula: C19H16N4O
Molecular Weight: 316.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(-c2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1
Standard InChI: InChI=1S/C19H16N4O/c1-13-7-9-15(10-8-13)18-21-19-20-16(12-17(24)23(19)22-18)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,21,22)
Standard InChI Key: CBSMOYQXHBJFIG-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 316.36 | Molecular Weight (Monoisotopic): 316.1324 | AlogP: 2.98 | #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: 10.44 | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.16 |
| 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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