ID: ALA4229176
Chembl Id: CHEMBL4229176
Cas Number: 38543-66-7
PubChem CID: 12737307
Max Phase: Preclinical
Molecular Formula: C10H8N2O3
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
Standard InChI: InChI=1S/C10H8N2O3/c1-6-2-3-7-8(12(14)15)4-5-9(13)10(7)11-6/h2-5,13H,1H3
Standard InChI Key: XYPACLZTPMHPLB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 204.19 | Molecular Weight (Monoisotopic): 204.0535 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.91 | CX Basic pKa: 2.55 | CX LogP: 1.90 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: -0.94 |
| 1. Sosič I, Mitrović A, Ćurić H, Knez D, Brodnik Žugelj H, Štefane B, Kos J, Gobec S.. (2018) Cathepsin B inhibitors: Further exploration of the nitroxoline core., 28 (7): [PMID:29503024] [10.1016/j.bmcl.2018.02.042] |
| 2. Proschak A, Martinelli G, Frank D, Rotter MJ, Brunst S, Weizel L, Burgers LD, Fürst R, Proschak E, Sosič I, Gobec S, Wichelhaus TA.. (2022) Nitroxoline and its derivatives are potent inhibitors of metallo-β-lactamases., 228 [PMID:34865870] [10.1016/j.ejmech.2021.113975] |
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