ID: ALA573846

Max Phase: Preclinical

Molecular Formula: C19H21N3O6

Molecular Weight: 387.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1ccc2cc(-c3cn([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)ccc2c1

Standard InChI:  InChI=1S/C19H21N3O6/c1-27-13-5-4-10-6-12(3-2-11(10)7-13)14-8-22(21-20-14)19-18(26)17(25)16(24)15(9-23)28-19/h2-8,15-19,23-26H,9H2,1H3/t15-,16+,17+,18-,19-/m1/s1/i1-1

Standard InChI Key:  MSRQAZQTCBRKHE-ORZMZQJBSA-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: 387.39

Molecular Weight (Monoisotopic): 387.1430

AlogP: 0.08

#Rotatable Bonds: 4

Polar Surface Area: 130.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa:

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: 0.22

References

1. Celen S, Cleynhens J, Deroose C, de Groot T, Ibrahimi A, Gijsbers R, Debyser Z, Mortelmans L, Verbruggen A, Bormans G..  (2009)  Synthesis and biological evaluation of (11)C-labeled beta-galactosyl triazoles as potential PET tracers for in vivo LacZ reporter gene imaging.,  17  (14): [PMID:19515568] [10.1016/j.bmc.2009.05.056]

Source

Source(1):

• Scientific Literature