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ID: ALA1536964
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S2
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H16N2O6S2/c1-2-13(11-6-7-21(17,18)9-11)22(19,20)12-5-3-4-10(8-12)14(15)16/h3-5,8,11H,2,6-7,9H2,1H3
Standard InChI Key: JSPYSPFPYGKWQT-UHFFFAOYSA-N
Associated Targets(Human)
Muscleblind-like protein 1 34431 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 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: 348.40 | Molecular Weight (Monoisotopic): 348.0450 | AlogP: 0.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):