| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743967
Max Phase: Preclinical
Molecular Formula: C13H9F3N2O5
Molecular Weight: 330.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c[nH]c2c(C(F)(F)F)cc([N+](=O)[O-])cc2c1=O
Standard InChI: InChI=1S/C13H9F3N2O5/c1-2-23-12(20)8-5-17-10-7(11(8)19)3-6(18(21)22)4-9(10)13(14,15)16/h3-5H,2H2,1H3,(H,17,19)
Standard InChI Key: WRVKLESETIVBPW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
Mycobacterium ulcerans (136 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: 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: 330.22 | Molecular Weight (Monoisotopic): 330.0464 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.04 |
References
| 1. Dube PS,Legoabe LJ,Jordaan A,Jesumoroti OJ,Tshiwawa T,Warner DF,Beteck RM. (2021) Easily accessed nitroquinolones exhibiting potent and selective anti-tubercular activity., 213 [PMID:33524688] [10.1016/j.ejmech.2021.113207] |
Source
Source(1):