| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272366
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O4S2
Molecular Weight: 447.46
Associated Items:
Representations
Canonical SMILES: C[C@H]1COC2(CCN(c3nc(=S)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1
Standard InChI: InChI=1S/C17H16F3N3O4S2/c1-9-8-26-16(27-9)2-4-22(5-3-16)15-21-14(28)11-6-10(17(18,19)20)7-12(23(24)25)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
Standard InChI Key: XHSRKGKCISQXSJ-VIFPVBQESA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 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: 447.46 | Molecular Weight (Monoisotopic): 447.0534 | AlogP: 4.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.18 |
References
| 1. Campaniço A, Moreira R, Lopes F.. (2018) Drug discovery in tuberculosis. New drug targets and antimycobacterial agents., 150 [PMID:29549838] [10.1016/j.ejmech.2018.03.020] |
Source
Source(1):