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ID: ALA2145424
Max Phase: Preclinical
Molecular Formula: C28H35N3O3
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12
Standard InChI: InChI=1S/C28H35N3O3/c1-33-28-9-7-23(25-4-2-3-5-26(25)28)20-31-15-17-34-27-8-6-22(18-24(27)21-31)19-30-12-10-29(11-13-30)14-16-32/h2-9,18,32H,10-17,19-21H2,1H3
Standard InChI Key: XFFOXRMVMZUMLF-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: 461.61 | Molecular Weight (Monoisotopic): 461.2678 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 3.24 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):