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ID: ALA3392550
Max Phase: Preclinical
Molecular Formula: C16H13N3O5S
Molecular Weight: 359.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H13N3O5S/c1-24-12-7-8-15(14(10-12)19(20)21)25(22,23)18-13-6-2-4-11-5-3-9-17-16(11)13/h2-10,18H,1H3
Standard InChI Key: HJBZVUAIPZKDKG-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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SLC40A1 Tchem Solute carrier family 40 member 1 (725 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: 359.36 | Molecular Weight (Monoisotopic): 359.0576 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.43 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 3.67 | CX LogP: 2.40 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
| 2. (2014) Novel sulfonaminoquinoline Hepcidin antagonists, |
Source
Source(2):