ID: ALA3943543
Chembl Id: CHEMBL3943543
PubChem CID: 74538734
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc2c(c(C3OCCc4c3[nH]c3ccccc43)c1)OCO2
Standard InChI: InChI=1S/C18H15NO3/c1-2-6-14-11(4-1)12-8-9-20-18(16(12)19-14)13-5-3-7-15-17(13)22-10-21-15/h1-7,18-19H,8-10H2
Standard InChI Key: TYIZFFYGZFTNHH-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: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 3.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.48 | 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: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 0.32 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
