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ID: ALA1550442
Max Phase: Preclinical
Molecular Formula: C13H17N3O3S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
Standard InChI: InChI=1S/C13H17N3O3S/c1-3-8-19-11-6-4-10(5-7-11)12(18)15-16-13(20)14-9(2)17/h4-7H,3,8H2,1-2H3,(H,15,18)(H2,14,16,17,20)
Standard InChI Key: XDBZXZLENSJHRK-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 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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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Vitamin D receptor 26531 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Vero 26788 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Luciferin 4-monooxygenase 66902 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: 295.36 | Molecular Weight (Monoisotopic): 295.0991 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):