ID: ALA3960716

Max Phase: Preclinical

Molecular Formula: C13H11BF3KO

Molecular Weight: 251.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  F[B-](F)(F)c1ccc(OCc2ccccc2)cc1.[K+]

Standard InChI:  InChI=1S/C13H11BF3O.K/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11;/h1-9H,10H2;/q-1;+1

Standard InChI Key:  PMDBNNXIBAIJMQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 251.04

Molecular Weight (Monoisotopic): 251.0861

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2014)  Dihydropyrimidin-2(1H)-ones and dihydropyrimidin-2(1H)-thiones as inhibitors of sodium iodide symporter, 

2.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

Source

Source(1):

• Patent Bioactivity Data