ID: ALA3905478
Chembl Id: CHEMBL3905478
PubChem CID: 76281778
Max Phase: Preclinical
Molecular Formula: C17H14N2O2S
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(C2SCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C17H14N2O2S/c20-19(21)12-5-3-4-11(10-12)17-16-14(8-9-22-17)13-6-1-2-7-15(13)18-16/h1-7,10,17-18H,8-9H2
Standard InChI Key: WJEPHZLTXPISMD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.38 | Molecular Weight (Monoisotopic): 310.0776 | AlogP: 4.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -0.66 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
