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ID: ALA3198633
Max Phase: Preclinical
Molecular Formula: C15H13N3OS2
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O
Standard InChI: InChI=1S/C15H13N3OS2/c1-16-15-18(12(10-21-15)14-7-4-8-20-14)17-9-11-5-2-3-6-13(11)19/h2-10,19H,1H3/b16-15-,17-9+
Standard InChI Key: UNNYCIADIRNASM-BULSJCKZSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Paired box protein Pax-8 1910 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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Luciferase 1637 Activities
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Heat shock factor protein 1 5445 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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: 315.42 | Molecular Weight (Monoisotopic): 315.0500 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 3.82 | CX LogP: 3.65 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):