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ID: ALA1440053
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1csc(NC(=O)c2ccncc2)n1
Standard InChI: InChI=1S/C13H15N3OS/c1-13(2,3)10-8-18-12(15-10)16-11(17)9-4-6-14-7-5-9/h4-8H,1-3H3,(H,15,16,17)
Standard InChI Key: OAVLVWAQKVGNJC-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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Ataxin-2 54410 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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T1R2/T1R3 282 Activities
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T1R1/T1R3 473 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 2.22 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
| 2. (2008) T1R hetero-oligomeric taste receptors, cell lines that express said receptors, and taste compounds, |
| 3. (2016) Use of T1R3 venus flytrap region polypeptide to screen for taste modulators, |
Source
Source(3):