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ID: ALA2145284
Max Phase: Preclinical
Molecular Formula: C32H27N3O5
Molecular Weight: 533.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccc4c(c3)OCO4)C2C(=O)Nc2c(C)cccc2C)cc1
Standard InChI: InChI=1S/C32H27N3O5/c1-19-7-6-8-20(2)28(19)34-31(36)30-29(21-11-14-23(38-3)15-12-21)33-24-9-4-5-10-25(24)35(30)32(37)22-13-16-26-27(17-22)40-18-39-26/h4-17,30H,18H2,1-3H3,(H,34,36)
Standard InChI Key: WJYXFDHJACUMIA-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
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: 533.58 | Molecular Weight (Monoisotopic): 533.1951 | AlogP: 5.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 0.45 | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -0.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):