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ID: ALA1430284
Max Phase: Preclinical
Molecular Formula: C24H25N3O5S
Molecular Weight: 467.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccco1)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
Standard InChI: InChI=1S/C24H25N3O5S/c1-27(16-19-8-5-13-32-19)24(29)22(14-17-6-3-2-4-7-17)26-33(30,31)20-10-11-21-18(15-20)9-12-23(28)25-21/h2-8,10-11,13,15,22,26H,9,12,14,16H2,1H3,(H,25,28)
Standard InChI Key: QCNZVZJVADUKQF-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Beta-glucocerebrosidase 14647 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit 206 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 467.55 | Molecular Weight (Monoisotopic): 467.1515 | AlogP: 2.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2015) O-GlcNAc transferase inhibitors and uses thereof, |
Source
Source(2):