| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2152855
Max Phase: Preclinical
Molecular Formula: C22H29FN6O6S
Molecular Weight: 428.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1.CS(=O)(=O)O
Standard InChI: InChI=1S/C21H25FN6O3.CH4O3S/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14;1-5(2,3)4/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29);1H3,(H,2,3,4)/t14-;/m1./s1
Standard InChI Key: KHJGBBQXNNFNOP-PFEQFJNWSA-N
Associated Targets(non-human)
DNA gyrase subunit B 542 Activities
DNA topoisomerase 4 subunit B 10 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: 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 |
|---|
Properties
| Molecular Weight: 428.47 | Molecular Weight (Monoisotopic): 428.1972 | AlogP: 3.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 2.40 | CX LogP: 2.26 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.88 |
References
| 1. Abdel-Magid AF.. (2012) Combatting Drug-Resistant Bacteria with Gyrase and Topoisomerase IV Inhibitors: Patent Highlight., 3 (10): [PMID:24900376] [10.1021/ml300234y] |
Source
Source(1):