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ID: ALA2003979
Max Phase: Preclinical
Molecular Formula: C21H21N3O4
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2/C(C)=C/C(C)=O)cc1
Standard InChI: InChI=1S/C21H21N3O4/c1-14(11-15(2)25)23-21(16-7-9-19(28-3)10-8-16)13-20(22-23)17-5-4-6-18(12-17)24(26)27/h4-12,21H,13H2,1-3H3/b14-11+
Standard InChI Key: BAYOSZTXLRQJFP-SDNWHVSQSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 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: 379.42 | Molecular Weight (Monoisotopic): 379.1532 | AlogP: 4.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.98 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):