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ID: ALA1466929
Max Phase: Preclinical
Molecular Formula: C22H17N3O8S
Molecular Weight: 483.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc([N+](=O)[O-])c2)nc1C
Standard InChI: InChI=1S/C22H17N3O8S/c1-3-32-21(29)19-11(2)23-22(34-19)24-16(12-6-4-7-13(10-12)25(30)31)15(18(27)20(24)28)17(26)14-8-5-9-33-14/h4-10,16,27H,3H2,1-2H3
Standard InChI Key: FXNXSFLJXOVCIX-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein phosphatase 127 Activities
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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HEK293 82097 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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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Parathyroid hormone receptor 47172 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)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Envelope glycoprotein gp160 755 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
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Mechanisms of Action
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Properties
| Molecular Weight: 483.46 | Molecular Weight (Monoisotopic): 483.0736 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 153.08 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.05 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -1.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):