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ID: ALA1312711
Max Phase: Preclinical
Molecular Formula: C23H24N2O6S
Molecular Weight: 456.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
Standard InChI: InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3
Standard InChI Key: HJVYLFAPJPGKEE-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Perilipin-1 234 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 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: 456.52 | Molecular Weight (Monoisotopic): 456.1355 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):