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ID: ALA1587584
Max Phase: Preclinical
Molecular Formula: C19H22N2O6S
Molecular Weight: 406.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1
Standard InChI: InChI=1S/C19H22N2O6S/c1-27-15-3-5-16(6-4-15)28(25,26)21-10-8-20(9-11-21)13-19(24)14-2-7-17(22)18(23)12-14/h2-7,12,22-23H,8-11,13H2,1H3
Standard InChI Key: NEWGYHZWONDJLW-UHFFFAOYSA-N
Associated Targets(Human)
Lysosomal alpha-glucosidase 35701 Activities
DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Putative uncharacterized protein 6616 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: 406.46 | Molecular Weight (Monoisotopic): 406.1199 | AlogP: 1.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 3.71 | CX LogP: 1.34 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):