| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267051
Max Phase: Preclinical
Molecular Formula: C18H23F3N2
Molecular Weight: 324.39
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc2cc(CNC3CCCCCCC3)[nH]c2c1
Standard InChI: InChI=1S/C18H23F3N2/c19-18(20,21)14-9-8-13-10-16(23-17(13)11-14)12-22-15-6-4-2-1-3-5-7-15/h8-11,15,22-23H,1-7,12H2
Standard InChI Key: VSEUCOHLRFZUIV-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero C1008 1716 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 324.39 | Molecular Weight (Monoisotopic): 324.1813 | AlogP: 5.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 5.12 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.94 |
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):