ID: ALA2036513

Max Phase: Preclinical

Molecular Formula: C19H23FN4O2

Molecular Weight: 358.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H]([18F])C2)cc1

Standard InChI:  InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1/i20-1

Standard InChI Key:  RECBFDWSXWAXHY-CABYTMRRSA-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: 358.42

Molecular Weight (Monoisotopic): 358.1805

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.42

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: -1.18

References

1. Koudih R, Gilbert G, Dhilly M, Abbas A, Barré L, Debruyne D, Sobrio F..  (2012)  Synthesis and in vitro characterization of trans- and cis-[(18)F]-4-methylbenzyl 4-[(pyrimidin-2-ylamino)methyl]-3-fluoropiperidine-1-carboxylates as new potential PET radiotracer candidates for the NR2B subtype N-methyl-D-aspartate receptor.,  53  [PMID:22554495] [10.1016/j.ejmech.2012.04.011]

Source

Source(1):

• Scientific Literature