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ID: ALA1882936
Max Phase: Preclinical
Molecular Formula: C29H23N3O4
Molecular Weight: 477.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)NC3Cc1ccccc1
Standard InChI: InChI=1S/C29H23N3O4/c1-35-25-15-20-22(16-26(25)36-2)30-27-23(12-17-8-4-3-5-9-17)31-28(33)21-13-18-10-6-7-11-19(18)14-24(21)32(27)29(20)34/h3-11,13-16,23H,12H2,1-2H3,(H,31,33)
Standard InChI Key: ONYPRVIKURZWHM-UHFFFAOYSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
DNA topoisomerase 69 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 477.52 | Molecular Weight (Monoisotopic): 477.1689 | AlogP: 4.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.14 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: 0.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):