| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870103
Max Phase: Preclinical
Molecular Formula: C12H16N2
Molecular Weight: 188.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1c(C)nc2ccccc21
Standard InChI: InChI=1S/C12H16N2/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14/h5-8H,3-4,9H2,1-2H3
Standard InChI Key: QFCMOFRLADNCHO-UHFFFAOYSA-N
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: 188.27 | Molecular Weight (Monoisotopic): 188.1313 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.93 | CX LogP: 2.93 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -1.83 |
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):