| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743576
Max Phase: Preclinical
Molecular Formula: C21H20FN3O6
Molecular Weight: 429.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCOCCO)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O
Standard InChI: InChI=1S/C21H20FN3O6/c22-15-3-1-14(2-4-15)12-24-13-18(21(28)23-7-9-31-10-8-26)20(27)17-11-16(25(29)30)5-6-19(17)24/h1-6,11,13,26H,7-10,12H2,(H,23,28)
Standard InChI Key: KIBCQYZYHBMJFT-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: 429.40 | Molecular Weight (Monoisotopic): 429.1336 | AlogP: 1.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.66 |
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):