ID: ALA4475354
Chembl Id: CHEMBL4475354
PubChem CID: 19835803
Max Phase: Preclinical
Molecular Formula: C16H13N3O
Molecular Weight: 263.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C16H13N3O/c1-12(20)19-16(14-10-6-3-7-11-14)17-15(18-19)13-8-4-2-5-9-13/h2-11H,1H3
Standard InChI Key: LOYINMXBROZVLT-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.30 | Molecular Weight (Monoisotopic): 263.1059 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.20 |
| 1. Goher SS, Griffett K, Hegazy L, Elagawany M, Arief MMH, Avdagic A, Banerjee S, Burris TP, Elgendy B.. (2019) Development of novel liver X receptor modulators based on a 1,2,4-triazole scaffold., 29 (3): [PMID:30587446] [10.1016/j.bmcl.2018.12.025] |
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