| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3885427
Max Phase: Preclinical
Molecular Formula: C20H17F3N4O3S
Molecular Weight: 450.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)sc2ccc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C20H17F3N4O3S/c21-20(22,23)14-3-6-17-16(11-14)18(28)24-19(31-17)26-9-7-25(8-10-26)12-13-1-4-15(5-2-13)27(29)30/h1-6,11H,7-10,12H2
Standard InChI Key: UDJRIIAWIMGTQD-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
Mycobacterium tuberculosis 203094 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.44 | Molecular Weight (Monoisotopic): 450.0973 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -2.05 |
References
| 1. Chaudhari K, Surana S, Jain P, Patel HM.. (2016) Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB., 124 [PMID:27569197] [10.1016/j.ejmech.2016.08.034] |
Source
Source(1):