[18F]-(1-(2-Fluoroethyl)piperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylate

ID: ALA3126111

Chembl Id: CHEMBL3126111

PubChem CID: 71533702

Max Phase: Preclinical

Molecular Formula: C17H22ClFN2O4

Molecular Weight: 372.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(Cl)cc(C(=O)OCC2CCN(CC[18F])CC2)c2c1OCCO2

Standard InChI:  InChI=1S/C17H22ClFN2O4/c18-13-9-12(15-16(14(13)20)24-8-7-23-15)17(22)25-10-11-1-4-21(5-2-11)6-3-19/h9,11H,1-8,10,20H2/i19-1

Standard InChI Key:  PLPFOLRFOQREOM-AWDFDDCISA-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: 372.82

Molecular Weight (Monoisotopic): 372.1252

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 74.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 1.95

CX LogD: 1.30

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.93

References

1. Caillé F, Morley TJ, Tavares AA, Papin C, Twardy NM, Alagille D, Lee HS, Baldwin RM, Seibyl JP, Barret O, Tamagnan GD..  (2013)  Synthesis and biological evaluation of positron emission tomography radiotracers targeting serotonin 4 receptors in brain: [18F]MNI-698 and [18F]MNI-699.,  23  (23): [PMID:24157369] [10.1016/j.bmcl.2013.09.097]

Source

Source(1):

• Scientific Literature