ID: ALA3954902
Chembl Id: CHEMBL3954902
PubChem CID: 76281775
Max Phase: Preclinical
Molecular Formula: C17H14BrNO
Molecular Weight: 328.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1cccc(C2OCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C17H14BrNO/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,8-9H2
Standard InChI Key: IDLXKIHFOOSASE-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: 328.21 | Molecular Weight (Monoisotopic): 327.0259 | AlogP: 4.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -0.02 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
Source(1):
