ID: ALA3277149
Chembl Id: CHEMBL3277149
PubChem CID: 12285825
Max Phase: Preclinical
Molecular Formula: C12H8N2O2
Molecular Weight: 212.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccco1)n1cc2ccccc2n1
Standard InChI: InChI=1S/C12H8N2O2/c15-12(11-6-3-7-16-11)14-8-9-4-1-2-5-10(9)13-14/h1-8H
Standard InChI Key: XMTBZGXIAMHIOQ-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: 212.21 | Molecular Weight (Monoisotopic): 212.0586 | AlogP: 2.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -1.33 |
| 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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