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ID: ALA3212804
Max Phase: Preclinical
Molecular Formula: C17H18N2OS
Molecular Weight: 298.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccc(C)s1
Standard InChI: InChI=1S/C17H18N2OS/c1-11-8-9-16(21-11)12(2)18-19-17(20)15-10-14(15)13-6-4-3-5-7-13/h3-9,14-15H,10H2,1-2H3,(H,19,20)/b18-12+
Standard InChI Key: JAWFYISTHHZGSC-LDADJPATSA-N
Associated Targets(Human)
Lysosomal alpha-glucosidase 35701 Activities
HEK293 82097 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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Associated Targets(non-human)
Inositol monophosphatase 1 16203 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: 298.41 | Molecular Weight (Monoisotopic): 298.1140 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 0.91 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):