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ID: ALA1556161
Max Phase: Preclinical
Molecular Formula: C9H14N4O3S
Molecular Weight: 258.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)CNc1nnc(S)nc1O
Standard InChI: InChI=1S/C9H14N4O3S/c1-5(2)4-16-6(14)3-10-7-8(15)11-9(17)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,17)
Standard InChI Key: IMGMOWNEBKLRAY-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Neuropeptide S receptor 15785 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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T-complex protein 1 subunit beta 5007 Activities
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CAI-1 autoinducer sensor kinase/phosphatase CqsS 178 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: 258.30 | Molecular Weight (Monoisotopic): 258.0787 | AlogP: 0.48 | #Rotatable Bonds: 5 |
| 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: 8.71 | CX Basic pKa: | CX LogP: 1.07 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.52 | Np Likeness Score: -1.07 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):