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ID: ALA4875023
Max Phase: Preclinical
Molecular Formula: C24H33BrN2O2
Molecular Weight: 381.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCn1c2c([n+](CCCCC)c1C)C(=O)c1ccccc1C2=O.[Br-]
Standard InChI: InChI=1S/C24H33N2O2.BrH/c1-4-6-8-9-13-17-26-18(3)25(16-12-7-5-2)21-22(26)24(28)20-15-11-10-14-19(20)23(21)27;/h10-11,14-15H,4-9,12-13,16-17H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: UFMHWIGHHZBKKT-UHFFFAOYSA-M
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis BCG 1626 Activities
Mycobacterium tuberculosis 203094 Activities
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Vero 26788 Activities
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Cell membrane 1233 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 381.54 | Molecular Weight (Monoisotopic): 381.2537 | AlogP: 5.02 | #Rotatable Bonds: 10 |
| Polar Surface Area: 42.95 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | 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):