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ID: ALA3392648
Max Phase: Preclinical
Molecular Formula: C22H26N4O2S
Molecular Weight: 410.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(S(=O)(=O)NCc2nc(N3CCCC3)c3cccc(C)c3n2)cc1
Standard InChI: InChI=1S/C22H26N4O2S/c1-3-17-9-11-18(12-10-17)29(27,28)23-15-20-24-21-16(2)7-6-8-19(21)22(25-20)26-13-4-5-14-26/h6-12,23H,3-5,13-15H2,1-2H3
Standard InChI Key: LUZOHUVDRXEXBV-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 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: 410.54 | Molecular Weight (Monoisotopic): 410.1776 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 3.82 | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):