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ID: ALA1976818
Max Phase: Preclinical
Molecular Formula: C14H12N6OS
Molecular Weight: 312.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1
Standard InChI: InChI=1S/C14H12N6OS/c1-20-18-13(17-19-20)16-14(22)15-12(21)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,15,16,18,21,22)
Standard InChI Key: LBCJBRNDTFGNLA-UHFFFAOYSA-N
Associated Targets(Human)
Polyadenylate-binding protein 1 2615 Activities
Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 312.36 | Molecular Weight (Monoisotopic): 312.0793 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):