ID: ALA3979088
Chembl Id: CHEMBL3979088
PubChem CID: 76281777
Max Phase: Preclinical
Molecular Formula: C17H16N2O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(C2OCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C17H16N2O/c18-12-5-3-4-11(10-12)17-16-14(8-9-20-17)13-6-1-2-7-15(13)19-16/h1-7,10,17,19H,8-9,18H2
Standard InChI Key: QFFRUNGVDKFAOI-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: 264.33 | Molecular Weight (Monoisotopic): 264.1263 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.15 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: 0.19 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
