3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrile

ID: ALA388810

Chembl Id: CHEMBL388810

Cas Number: 945933-50-6

PubChem CID: 16737446

Max Phase: Preclinical

Molecular Formula: C13H6F2N2S

Molecular Weight: 260.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc(F)cc(C#Cc2csc(C[18F])n2)c1

Standard InChI:  InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2/i14-1

Standard InChI Key:  WTLBLIGPXACYET-UMSOTBISSA-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

Calculated Properties

Molecular Weight: 260.27

Molecular Weight (Monoisotopic): 260.0220

AlogP: 3.02

#Rotatable Bonds: 1

Polar Surface Area: 36.68

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.50

References

1. Siméon FG, Brown AK, Zoghbi SS, Patterson VM, Innis RB, Pike VW..  (2007)  Synthesis and simple 18F-labeling of 3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrile as a high affinity radioligand for imaging monkey brain metabotropic glutamate subtype-5 receptors with positron emission tomography.,  50  (14): [PMID:17571866] [10.1021/jm0701268]

Source

Source(1):

• Scientific Literature