ID: ALA3277495
Chembl Id: CHEMBL3277495
PubChem CID: 519886
Max Phase: Preclinical
Molecular Formula: C12H9N3O2
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc2ccccc2[nH]1)c1ccco1
Standard InChI: InChI=1S/C12H9N3O2/c16-11(10-6-3-7-17-10)15-12-13-8-4-1-2-5-9(8)14-12/h1-7H,(H2,13,14,15,16)
Standard InChI Key: ZVRZJITVEDLUKY-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: 227.22 | Molecular Weight (Monoisotopic): 227.0695 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.97 | CX Basic pKa: 2.49 | CX LogP: 2.10 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -1.75 |
| 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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