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ID: ALA2430506
Max Phase: Preclinical
Molecular Formula: C23H22N4O3S
Molecular Weight: 434.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C23H22N4O3S/c28-31(29,24-16-15-19-7-3-1-4-8-19)23-13-11-21(12-14-23)27-17-20(25-26-27)18-30-22-9-5-2-6-10-22/h1-14,17,24H,15-16,18H2
Standard InChI Key: SNNXFDZQWUQKPJ-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-3 638 Activities
A549 127892 Activities
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HepG2 196354 Activities
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Cytochrome P450 19A1 6099 Activities
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Associated Targets(non-human)
Vero 26788 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: 434.52 | Molecular Weight (Monoisotopic): 434.1413 | AlogP: 3.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.80 |
References
| 1. Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V. (2013) Synthesis and cytotoxicity of novel 4-(4-(substituted)-1H-1,2,3-triazol-1-yl)-N-phenethylbenzenesulfonamides, [10.1007/s00044-013-0777-z] |
| 2. Pingaew R, Prachayasittikul V, Mandi P, Nantasenamat C, Prachayasittikul S, Ruchirawat S, Prachayasittikul V.. (2015) Synthesis and molecular docking of 1,2,3-triazole-based sulfonamides as aromatase inhibitors., 23 (13): [PMID:25934226] [10.1016/j.bmc.2015.04.036] |
Source
Source(1):