| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279332
Max Phase: Preclinical
Molecular Formula: C16H17F3N2O
Molecular Weight: 310.32
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCC1)c1cc2ccc(C(F)(F)F)cc2[nH]1
Standard InChI: InChI=1S/C16H17F3N2O/c17-16(18,19)11-7-6-10-8-14(21-13(10)9-11)15(22)20-12-4-2-1-3-5-12/h6-9,12,21H,1-5H2,(H,20,22)
Standard InChI Key: IMQJHNWOTYKVHX-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: 310.32 | Molecular Weight (Monoisotopic): 310.1293 | AlogP: 4.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.29 |
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):