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ID: ALA1330833
Max Phase: Preclinical
Molecular Formula: C14H12N4O5S2
Molecular Weight: 380.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-2-4-10(8-12)16-14(24)17-13(19)9-3-1-5-11(7-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)
Standard InChI Key: IULSTWYXVCZOLW-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Cellular tumor antigen p53 48468 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Glutaminase kidney isoform, mitochondrial 16997 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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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Carbonic anhydrase II 205 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: 380.41 | Molecular Weight (Monoisotopic): 380.0249 | AlogP: 1.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -2.58 |
References
| 1. PubChem BioAssay data set, |
| 2. Zaib S, Saeed A, Stolte K, Flörke U, Shahid M, Iqbal J.. (2014) New aminobenzenesulfonamide-thiourea conjugates: synthesis and carbonic anhydrase inhibition and docking studies., 78 [PMID:24681391] [10.1016/j.ejmech.2014.03.023] |
Source
Source(2):