ID: ALA3277491
Chembl Id: CHEMBL3277491
PubChem CID: 12285827
Max Phase: Preclinical
Molecular Formula: C16H10N4O
Molecular Weight: 274.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1cnc2ccccc2n1)n1cc2ccccc2n1
Standard InChI: InChI=1S/C16H10N4O/c21-16(20-10-11-5-1-2-6-12(11)19-20)15-9-17-13-7-3-4-8-14(13)18-15/h1-10H
Standard InChI Key: LFBXXKVFQWAXSJ-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: 274.28 | Molecular Weight (Monoisotopic): 274.0855 | AlogP: 2.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.04 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.16 |
| 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] |
Source(1):
