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ID: ALA1873293
Max Phase: Preclinical
Molecular Formula: C18H14Cl2N2O4
Molecular Weight: 393.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)OCC#CCOC(=O)Nc1ccccc1Cl
Standard InChI: InChI=1S/C18H14Cl2N2O4/c19-13-7-1-3-9-15(13)21-17(23)25-11-5-6-12-26-18(24)22-16-10-4-2-8-14(16)20/h1-4,7-10H,11-12H2,(H,21,23)(H,22,24)
Standard InChI Key: HXPBTWGINPGHPR-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Associated Targets(non-human)
DNA topoisomerase 69 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: 393.23 | Molecular Weight (Monoisotopic): 392.0331 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):