ID: ALA3277148
Chembl Id: CHEMBL3277148
PubChem CID: 12285824
Max Phase: Preclinical
Molecular Formula: C15H12N2O2
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OCc1ccccc1)n1cc2ccccc2n1
Standard InChI: InChI=1S/C15H12N2O2/c18-15(19-11-12-6-2-1-3-7-12)17-10-13-8-4-5-9-14(13)16-17/h1-10H,11H2
Standard InChI Key: XUHMQYQNUDRRSO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 252.27 | Molecular Weight (Monoisotopic): 252.0899 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -0.79 |
| 1. Kingsbury WD, Gyurik RJ, Theodorides VJ, Parish RC, Gallagher G.. (1976) Synthesis of 1- and 2-substituted indazoles as anthelmintic agents., 19 (6): [PMID:950654] [10.1021/jm00228a021] |
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