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ID: ALA3193161
Max Phase: Preclinical
Molecular Formula: C13H14N4S
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=C/c1ccccc1)/C=N/n1c(C)nnc1S
Standard InChI: InChI=1S/C13H14N4S/c1-10(8-12-6-4-3-5-7-12)9-14-17-11(2)15-16-13(17)18/h3-9H,1-2H3,(H,16,18)/b10-8-,14-9+
Standard InChI Key: CVGOFVLFLMTLSP-YYTLBARXSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Beta-2 adrenergic receptor 11824 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Beta-lactamase 217 Activities
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Beta-lactamase 551 Activities
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Beta Lactamase 819 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: 258.35 | Molecular Weight (Monoisotopic): 258.0939 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: 6.76 | CX LogP: 1.67 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):