| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4863695
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCn1c(C)nc2c1C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C18H20N2O2/c1-3-4-5-8-11-20-12(2)19-15-16(20)18(22)14-10-7-6-9-13(14)17(15)21/h6-7,9-10H,3-5,8,11H2,1-2H3
Standard InChI Key: BSEGONGAWXIVOP-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis BCG 1626 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.25 |
References
| 1. Fridianto KT, Li M, Hards K, Negatu DA, Cook GM, Dick T, Lam Y, Go ML.. (2021) Functionalized Dioxonaphthoimidazoliums: A Redox Cycling Chemotype with Potent Bactericidal Activities against Mycobacterium tuberculosis., 64 (21.0): [PMID:34706190] [10.1021/acs.jmedchem.1c01383] |
Source
Source(1):