ID: ALA394319

Max Phase: Preclinical

Molecular Formula: C13H18FNO3

Molecular Weight: 255.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC(N)C(=O)O)cc1CCC[18F]

Standard InChI:  InChI=1S/C13H18FNO3/c1-18-12-5-4-9(8-11(15)13(16)17)7-10(12)3-2-6-14/h4-5,7,11H,2-3,6,8,15H2,1H3,(H,16,17)/i14-1

Standard InChI Key:  RZVBRZHTDSVYNE-UMSOTBISSA-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: 255.29

Molecular Weight (Monoisotopic): 255.1271

AlogP: 1.55

#Rotatable Bonds: 7

Polar Surface Area: 72.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.41

CX Basic pKa: 9.47

CX LogP: -0.49

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: 0.35

References

1. Moon BS, Lee TS, Lee KC, An GI, Cheon GJ, Lim SM, Choi CW, Chi DY, Chun KS..  (2007)  Syntheses of F-18 labeled fluoroalkyltyrosine derivatives and their biological evaluation in rat bearing 9L tumor.,  17  (1): [PMID:17035015] [10.1016/j.bmcl.2006.09.063]

Source

Source(1):

• Scientific Literature