[18F]4-Fluoro-N-methyl-N-(4-(6-(methylamino)pyrimidin-4-yl)thiazol-2-yl)benzamide

ID: ALA3088243

Chembl Id: CHEMBL3088243

Cas Number: 1482497-85-7

PubChem CID: 73443026

Max Phase: Preclinical

Molecular Formula: C16H14FN5OS

Molecular Weight: 343.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1cc(-c2csc(N(C)C(=O)c3ccc([18F])cc3)n2)ncn1

Standard InChI:  InChI=1S/C16H14FN5OS/c1-18-14-7-12(19-9-20-14)13-8-24-16(21-13)22(2)15(23)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,20)/i17-1

Standard InChI Key:  UTPGRZGMQVAYAA-SJPDSGJFSA-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: 343.39

Molecular Weight (Monoisotopic): 343.0903

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 71.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.44

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -2.07

References

1. Xu R, Zanotti-Fregonara P, Zoghbi SS, Gladding RL, Woock AE, Innis RB, Pike VW..  (2013)  Synthesis and evaluation in monkey of [(18)F]4-fluoro-N-methyl-N-(4-(6-(methylamino)pyrimidin-4-yl)thiazol-2-yl)benzamide ([(18)F]FIMX): a promising radioligand for PET imaging of brain metabotropic glutamate receptor 1 (mGluR1).,  56  (22): [PMID:24147864] [10.1021/jm4012017]

Source

Source(1):

• Scientific Literature