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ID: ALA1882400
Max Phase: Preclinical
Molecular Formula: C17H11N3O4
Molecular Weight: 321.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/C=C/c2ccnc3ccccc23)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H11N3O4/c21-19(22)14-8-7-13(17(11-14)20(23)24)6-5-12-9-10-18-16-4-2-1-3-15(12)16/h1-11H/b6-5+
Standard InChI Key: PXRRIZCQVLZEQM-AATRIKPKSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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: 321.29 | Molecular Weight (Monoisotopic): 321.0750 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):