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ID: ALA1428640
Max Phase: Preclinical
Molecular Formula: C10H16N4O3S
Molecular Weight: 272.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)C(C)Nc1nnc(S)nc1O
Standard InChI: InChI=1S/C10H16N4O3S/c1-3-4-5-17-9(16)6(2)11-7-8(15)12-10(18)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,18)
Standard InChI Key: BCYKHYUBEZWCKP-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Lysine-specific demethylase 4A 52245 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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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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T-complex protein 1 subunit beta 5007 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: 272.33 | Molecular Weight (Monoisotopic): 272.0943 | AlogP: 1.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):