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ID: ALA3209733
Max Phase: Preclinical
Molecular Formula: C17H14N2O2S
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccccc1/N=C/c1nc(-c2ccccc2)oc1O
Standard InChI: InChI=1S/C17H14N2O2S/c1-22-15-10-6-5-9-13(15)18-11-14-17(20)21-16(19-14)12-7-3-2-4-8-12/h2-11,20H,1H3/b18-11+
Standard InChI Key: NAFBKLZPZGSDOA-WOJGMQOQSA-N
Associated Targets(Human)
Caspase-7 3146 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Caspase-1 6235 Activities
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Neuropeptide S receptor 15785 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 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: 310.38 | Molecular Weight (Monoisotopic): 310.0776 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.62 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):