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ID: ALA4451890
Max Phase: Preclinical
Molecular Formula: C24H25N5O2
Molecular Weight: 415.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(NCCCN2CCN(c3nccc4ncccc34)CC2)c2ccccc2o1
Standard InChI: InChI=1S/C24H25N5O2/c30-23-17-21(18-5-1-2-7-22(18)31-23)26-10-4-12-28-13-15-29(16-14-28)24-19-6-3-9-25-20(19)8-11-27-24/h1-3,5-9,11,17,26H,4,10,12-16H2
Standard InChI Key: SJPPKVWCJFOONA-UHFFFAOYSA-N
Associated Targets(non-human)
Topoisomerase IV subunit A 46 Activities
DNA gyrase subunit A 96 Activities
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DNA gyrase subunit A 187 Activities
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Topoisomerase IV subunit A 110 Activities
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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 |
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Properties
| Molecular Weight: 415.50 | Molecular Weight (Monoisotopic): 415.2008 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 2.18 | CX LogD: 1.56 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.18 |
References
| 1. Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R.. (2019) Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens., 62 (16): [PMID:31276392] [10.1021/acs.jmedchem.9b00394] |
Source
Source(1):