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ID: ALA2142920
Max Phase: Preclinical
Molecular Formula: C16H14N2O5S
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
Standard InChI: InChI=1S/C16H14N2O5S/c19-15(17-10-14-2-1-9-24-14)11-23-16(20)8-5-12-3-6-13(7-4-12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-5+
Standard InChI Key: YOZPGGGDHOHANS-VMPITWQZSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
TAR DNA-binding protein 43 40113 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: 346.36 | Molecular Weight (Monoisotopic): 346.0623 | AlogP: 2.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):