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ID: ALA3113167
Max Phase: Preclinical
Molecular Formula: C21H20N4O4S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
Standard InChI: InChI=1S/C21H20N4O4S/c1-29-19-8-4-5-14(20(19)26)13-22-15-9-11-16(12-10-15)30(27,28)25-21-23-17-6-2-3-7-18(17)24-21/h2-12,22,26H,13H2,1H3,(H2,23,24,25)
Standard InChI Key: KRAHWYARTAFAAJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase 1258 Activities
Arachidonate 5-lipoxygenase 6568 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 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
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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: 424.48 | Molecular Weight (Monoisotopic): 424.1205 | AlogP: 3.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.34 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.46 | CX Basic pKa: 3.35 | CX LogP: 3.17 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.11 |
References
| 1. Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.. (2014) Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase., 57 (2): [PMID:24393039] [10.1021/jm4016476] |
Source
Source(1):