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ID: ALA1610783
Max Phase: Preclinical
Molecular Formula: C13H10N2O3S
Molecular Weight: 274.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(NC(=O)c3ccco3)nc2c1
Standard InChI: InChI=1S/C13H10N2O3S/c1-17-8-4-5-11-9(7-8)14-13(19-11)15-12(16)10-3-2-6-18-10/h2-7H,1H3,(H,14,15,16)
Standard InChI Key: KMBPYEJKBMDCKV-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Survival motor neuron protein 34246 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 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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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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HEK293 82097 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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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 274.30 | Molecular Weight (Monoisotopic): 274.0412 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):