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ID: ALA1415221
Max Phase: Preclinical
Molecular Formula: C14H13N3OS2
Molecular Weight: 303.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(S)nnc1-c1sccc1OCc1ccccc1
Standard InChI: InChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
Standard InChI Key: SKYWRIUZQXTRGB-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 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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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Chromobox protein homolog 1 92434 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Beta-lactamase 217 Activities
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Beta-lactamase 551 Activities
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Beta Lactamase 819 Activities
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Putative uncharacterized protein 6616 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: 303.41 | Molecular Weight (Monoisotopic): 303.0500 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 0.81 | CX LogP: 3.26 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):