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ID: ALA1455226
Max Phase: Preclinical
Molecular Formula: C16H12N2O3S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1C(=O)/C(=C/c2ccco2)C(=O)NC1=S
Standard InChI: InChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22)/b12-9+
Standard InChI Key: BVLXBSJBJYWXAG-FMIVXFBMSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Galactokinase 959 Activities
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HERG 29587 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Dual specificity protein phosphatase 3 1161 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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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Likely tRNA 2'-phosphotransferase 19 Activities
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Dual specificity protein phosphatase 6 459 Activities
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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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Beta-lactamase AmpC 62480 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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6-phospho-1-fructokinase 7870 Activities
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Luciferin 4-monooxygenase 66902 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: 312.35 | Molecular Weight (Monoisotopic): 312.0569 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.20 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):