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ID: ALA1715210
Max Phase: Preclinical
Molecular Formula: C16H19NO8S2
Molecular Weight: 417.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
Standard InChI: InChI=1S/C16H19NO8S2/c1-2-3-4-5-15(19)17-13-8-11(26(20,21)22)6-10-7-12(27(23,24)25)9-14(18)16(10)13/h6-9,18H,2-5H2,1H3,(H,17,19)(H,20,21,22)(H,23,24,25)
Standard InChI Key: BFQOMASDHSHRAN-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase kappa 8653 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Phosphoglycerate kinase 480 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: 417.46 | Molecular Weight (Monoisotopic): 417.0552 | AlogP: 2.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 158.07 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.66 | CX Basic pKa: | CX LogP: -1.78 | CX LogD: -2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):