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ID: ALA1612488
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O3S2
Molecular Weight: 386.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
Standard InChI: InChI=1S/C16H19ClN2O3S2/c1-2-22-14-6-4-3-5-13(14)18-9-11-19(12-10-18)24(20,21)16-8-7-15(17)23-16/h3-8H,2,9-12H2,1H3
Standard InChI Key: HAYFZWPGYOEOCC-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
MAP kinase ERK2 25055 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Anthrax lethal factor 7585 Activities
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Ion channel NompC 277 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: 386.93 | Molecular Weight (Monoisotopic): 386.0526 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.85 | 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: 1.34 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -2.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):