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ID: ALA1581401
Max Phase: Preclinical
Molecular Formula: C8H8N4O2S
Molecular Weight: 224.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nn1cnnc1)c1ccccc1
Standard InChI: InChI=1S/C8H8N4O2S/c13-15(14,8-4-2-1-3-5-8)11-12-6-9-10-7-12/h1-7,11H
Standard InChI Key: DPLZRNFOHUBEDT-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Plasmodium falciparum 966862 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: 224.25 | Molecular Weight (Monoisotopic): 224.0368 | AlogP: 0.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.88 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.39 | CX Basic pKa: 1.29 | CX LogP: -0.75 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):