| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877597
Max Phase: Preclinical
Molecular Formula: C18H21BrN2O2
Molecular Weight: 297.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
Standard InChI: InChI=1S/C18H21N2O2.BrH/c1-5-11(3)20-12(4)19(6-2)15-16(20)18(22)14-10-8-7-9-13(14)17(15)21;/h7-11H,5-6H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: UPKZMXNWGBOIEX-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: 297.38 | Molecular Weight (Monoisotopic): 297.1598 | AlogP: 2.85 | #Rotatable Bonds: 3 |
| 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: -1.39 | CX LogD: -1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.08 |
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):