(S)-3-[18F]Fluoro-2-methyl-2-(methylamino)propanoic Acid Hydrochloride Salt

ID: ALA1076750

PubChem CID: 46880972

Max Phase: Preclinical

Molecular Formula: C5H11ClFNO2

Molecular Weight: 135.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@](C)(C[18F])C(=O)O.Cl

Standard InChI:  InChI=1S/C5H10FNO2.ClH/c1-5(3-6,7-2)4(8)9;/h7H,3H2,1-2H3,(H,8,9);1H/t5-;/m1./s1/i6-1;

Standard InChI Key:  REPGUCMGBPAHKN-FQVMYEGMSA-N

Molfile:  

     RDKit          2D

 10  8  0  0  0  0  0  0  0  0999 V2000
   14.2592   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6731   -3.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4343   -4.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702   -5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2561   -5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4952   -5.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0750   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6588   -6.7040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9061   -5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -2.6208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  4  5  1  1
  4  6  1  0
  1  2  1  0
  4  7  1  0
  1  3  2  0
  7  8  1  0
  6  9  1  0
M  ISO  1   8  18
M  END

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: 135.14

Molecular Weight (Monoisotopic): 135.0696

AlogP: 0.02

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.88

CX Basic pKa: 8.97

CX LogP: -2.34

CX LogD: -2.35

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.57

Np Likeness Score: 0.09

References

1. Yu W, McConathy J, Williams L, Camp VM, Malveaux EJ, Zhang Z, Olson JJ, Goodman MM..  (2010)  Synthesis, radiolabeling, and biological evaluation of (R)- and (S)-2-amino-3-[(18)F]fluoro-2-methylpropanoic acid (FAMP) and (R)- and (S)-3-[(18)F]fluoro-2-methyl-2-N-(methylamino)propanoic acid (NMeFAMP) as potential PET radioligands for imaging brain tumors.,  53  (2): [PMID:20028004] [10.1021/jm900556s]

Source

Source(1):

• Scientific Literature