ID: ALA3277492
Chembl Id: CHEMBL3277492
PubChem CID: 12285833
Max Phase: Preclinical
Molecular Formula: C15H20N4O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCN(C)C(=O)n1ncc2ccc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C15H20N4O3/c1-3-4-5-6-9-17(2)15(20)18-14-10-13(19(21)22)8-7-12(14)11-16-18/h7-8,10-11H,3-6,9H2,1-2H3
Standard InChI Key: KORVPUQUSGMWNJ-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: 304.35 | Molecular Weight (Monoisotopic): 304.1535 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.41 |
| 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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