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ID: ALA1731513
Max Phase: Preclinical
Molecular Formula: C11H9N3O4S
Molecular Weight: 279.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C11H9N3O4S/c12-11-10(6-8(7-13-11)14(15)16)19(17,18)9-4-2-1-3-5-9/h1-7H,(H2,12,13)
Standard InChI Key: JUJSAYXFIPIRDL-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 279.28 | Molecular Weight (Monoisotopic): 279.0314 | AlogP: 1.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.80 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):