| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876938
Max Phase: Preclinical
Molecular Formula: C23H32BrN3O2
Molecular Weight: 382.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCn1c2c([n+](CCCC)c1C)C(=O)c1cccnc1C2=O.[Br-]
Standard InChI: InChI=1S/C23H32N3O2.BrH/c1-4-6-8-9-10-11-16-26-17(3)25(15-7-5-2)20-21(26)23(28)19-18(22(20)27)13-12-14-24-19;/h12-14H,4-11,15-16H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: YXAOYOLBXYSNKZ-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: 382.53 | Molecular Weight (Monoisotopic): 382.2489 | AlogP: 4.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.76 | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.06 |
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):