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ID: ALA1456548
Max Phase: Preclinical
Molecular Formula: C12H12N4O6S
Molecular Weight: 340.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)Oc2cc(N)n(S(C)(=O)=O)n2)cccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H12N4O6S/c1-7-8(4-3-5-9(7)16(18)19)12(17)22-11-6-10(13)15(14-11)23(2,20)21/h3-6H,13H2,1-2H3
Standard InChI Key: YHIUZIQTRFFLOH-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Microtubule-associated protein tau 95507 Activities
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Histone acetyltransferase GCN5 14285 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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Geminin 128009 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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MEF 1005 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: 340.32 | Molecular Weight (Monoisotopic): 340.0478 | AlogP: 0.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 147.42 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):