| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875305
Max Phase: Preclinical
Molecular Formula: C29H44BrN3O2
Molecular Weight: 466.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCn1c2c([n+](CCCCCCCCC)c1C)C(=O)c1ccncc1C2=O.[Br-]
Standard InChI: InChI=1S/C29H44N3O2.BrH/c1-4-6-8-10-12-14-16-20-31-23(3)32(21-17-15-13-11-9-7-5-2)27-26(31)28(33)24-18-19-30-22-25(24)29(27)34;/h18-19,22H,4-17,20-21H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: NJGNCSMIKCTMRU-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: 466.69 | Molecular Weight (Monoisotopic): 466.3428 | AlogP: 6.76 | #Rotatable Bonds: 16 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.11 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.17 | 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):