| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742767
Max Phase: Preclinical
Molecular Formula: C21H21FN4O5
Molecular Weight: 428.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCNCCO)c1cn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2c1=O
Standard InChI: InChI=1S/C21H21FN4O5/c22-15-3-1-14(2-4-15)12-25-13-18(21(29)24-8-7-23-9-10-27)20(28)17-11-16(26(30)31)5-6-19(17)25/h1-6,11,13,23,27H,7-10,12H2,(H,24,29)
Standard InChI Key: ULYVZROBXVMUQL-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 |
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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: 428.42 | Molecular Weight (Monoisotopic): 428.1496 | AlogP: 1.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.50 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 1.54 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -1.47 |
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):