[18F]2-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione

ID: ALA2413155

Chembl Id: CHEMBL2413155

PubChem CID: 53492717

Max Phase: Preclinical

Molecular Formula: C20H28FN5O3

Molecular Weight: 405.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCC[18F])CC2)c1=O

Standard InChI:  InChI=1S/C20H28FN5O3/c1-23-19(27)16-22-26(20(23)28)10-5-4-9-24-11-13-25(14-12-24)17-6-2-3-7-18(17)29-15-8-21/h2-3,6-7,16H,4-5,8-15H2,1H3/i21-1

Standard InChI Key:  SXCVVYUSUGUSMW-GJQNQZCXSA-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: 405.47

Molecular Weight (Monoisotopic): 405.2176

AlogP: 0.89

#Rotatable Bonds: 9

Polar Surface Area: 72.60

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.11

CX LogP: 1.99

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.53

References

1. Majo VJ, Milak MS, Prabhakaran J, Mali P, Savenkova L, Simpson NR, Mann JJ, Parsey RV, Kumar JS..  (2013)  Synthesis and in vivo evaluation of [(18)F]2-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione ([(18)F]FECUMI-101) as an imaging probe for 5-HT1A receptor agonist in nonhuman primates.,  21  (17): [PMID:23816046] [10.1016/j.bmc.2013.05.050]

2. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature