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ID: ALA3210427
Max Phase: Preclinical
Molecular Formula: C17H16N6OS
Molecular Weight: 352.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCC(=O)N/N=C/c2cccnc2)nnc1-c1ccccc1
Standard InChI: InChI=1S/C17H16N6OS/c1-23-16(14-7-3-2-4-8-14)21-22-17(23)25-12-15(24)20-19-11-13-6-5-9-18-10-13/h2-11H,12H2,1H3,(H,20,24)/b19-11+
Standard InChI Key: UKEOUWSYASHDFY-YBFXNURJSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 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: 352.42 | Molecular Weight (Monoisotopic): 352.1106 | AlogP: 2.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 4.38 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -2.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):