| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872468
Max Phase: Preclinical
Molecular Formula: C36H57BrN2O2
Molecular Weight: 549.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCn1c2c([n+](CCCCCCCCCCCC)c1C)C(=O)c1ccccc1C2=O.[Br-]
Standard InChI: InChI=1S/C36H57N2O2.BrH/c1-4-6-8-10-12-14-16-18-20-24-28-37-30(3)38(29-25-21-19-17-15-13-11-9-7-5-2)34-33(37)35(39)31-26-22-23-27-32(31)36(34)40;/h22-23,26-27H,4-21,24-25,28-29H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: SVSGGKAKNJLGRW-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: 549.86 | Molecular Weight (Monoisotopic): 549.4415 | AlogP: 9.70 | #Rotatable Bonds: 22 |
| Polar Surface Area: 42.95 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.72 | CX LogD: 6.72 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.09 | Np Likeness Score: -0.02 |
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):