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ID: ALA1341773
Max Phase: Preclinical
Molecular Formula: C14H14N2O5S
Molecular Weight: 322.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C14H14N2O5S/c1-21-14-8-7-12(16(17)18)9-13(14)15-22(19,20)10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
Standard InChI Key: LUBWYNFIZIFRBV-UHFFFAOYSA-N
Associated Targets(Human)
GMNN Tbio Geminin (128009 Activities)
MBNL1 Tbio Muscleblind-like protein 1 (34431 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: 322.34 | Molecular Weight (Monoisotopic): 322.0623 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):