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ID: ALA1408512
Max Phase: Preclinical
Molecular Formula: C20H21NO4S
Molecular Weight: 371.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
Standard InChI: InChI=1S/C20H21NO4S/c1-2-24-20(23)13-7-9-21(10-8-13)19(22)17-11-14-12-25-16-6-4-3-5-15(16)18(14)26-17/h3-6,11,13H,2,7-10,12H2,1H3
Standard InChI Key: AHAXTSJEUDPYDC-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Relaxin receptor 1 6345 Activities
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Beta-glucocerebrosidase 14647 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Beta-galactosidase 1278 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: 371.46 | Molecular Weight (Monoisotopic): 371.1191 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):