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ID: ALA1873660
Max Phase: Preclinical
Molecular Formula: C14H13N3O5
Molecular Weight: 303.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H13N3O5/c1-21-11-6-3-2-5-10(11)16-13(18)9-22-12-7-4-8-15-14(12)17(19)20/h2-8H,9H2,1H3,(H,16,18)
Standard InChI Key: RSAAWAKESBFYJU-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)
Giardia 1682 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: 303.27 | Molecular Weight (Monoisotopic): 303.0855 | AlogP: 2.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):