| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266012
Max Phase: Preclinical
Molecular Formula: C16H21NS
Molecular Weight: 259.42
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(CNC3CCCCCC3)cc2c1
Standard InChI: InChI=1S/C16H21NS/c1-2-4-9-14(8-3-1)17-12-15-11-13-7-5-6-10-16(13)18-15/h5-7,10-11,14,17H,1-4,8-9,12H2
Standard InChI Key: OPAYWZUDQVUMCN-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 259.42 | Molecular Weight (Monoisotopic): 259.1395 | AlogP: 4.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.06 | CX LogP: 4.78 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.17 |
References
| 1. Tan YJ, Li M, Gunawan GA, Nyantakyi SA, Dick T, Go ML, Lam Y.. (2021) Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility., 12 (5.0): [PMID:34055215] [10.1021/acsmedchemlett.0c00588] |
Source
Source(1):