| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864596
Max Phase: Preclinical
Molecular Formula: C24H31BrN2O2
Molecular Weight: 379.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1c2c([n+](C3CCCCCCC3)c1C)C(=O)c1ccccc1C2=O.[Br-]
Standard InChI: InChI=1S/C24H31N2O2.BrH/c1-3-4-16-25-17(2)26(18-12-8-6-5-7-9-13-18)22-21(25)23(27)19-14-10-11-15-20(19)24(22)28;/h10-11,14-15,18H,3-9,12-13,16H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: NRQBLRQEZSVMSK-UHFFFAOYSA-M
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: 379.52 | Molecular Weight (Monoisotopic): 379.2380 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.95 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 0.03 |
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):