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ID: ALA1547032
Max Phase: Preclinical
Molecular Formula: C17H12N2O6S2
Molecular Weight: 404.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
Standard InChI: InChI=1S/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7+
Standard InChI Key: JUUAEHAKSHSTGH-NTUHNPAUSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Transcriptional regulator ERG 5589 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 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 glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Large T antigen 1457 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 404.43 | Molecular Weight (Monoisotopic): 404.0137 | AlogP: 2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.08 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: -0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):