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ID: ALA1540610
Max Phase: Preclinical
Molecular Formula: C13H13N3O3S2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N
Standard InChI: InChI=1S/C13H13N3O3S2/c1-16-10(14)9(21-13(16)20)11(17)15-8-6-4-3-5-7(8)12(18)19-2/h3-6H,14H2,1-2H3,(H,15,17)
Standard InChI Key: BGIZQPMUHKCJQO-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Orexin receptor 1 5435 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Orexin receptor 2 5902 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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CHO-K1 1115 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Aberrant vpr protein 14595 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: 323.40 | Molecular Weight (Monoisotopic): 323.0398 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):