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ID: ALA2145413
Max Phase: Preclinical
Molecular Formula: C18H22N4O2
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(C#N)cc1)N1CCN(C(=O)C2CC2)CC1
Standard InChI: InChI=1S/C18H22N4O2/c1-13(17(23)20-16-6-2-14(12-19)3-7-16)21-8-10-22(11-9-21)18(24)15-4-5-15/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,23)
Standard InChI Key: GOBKFHGGMHJSTE-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 326.40 | Molecular Weight (Monoisotopic): 326.1743 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 5.28 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):