(DL)-3-fluoro-4-methyl phenylglycine

ID: ALA4103658

Cas Number: 1239646-79-7

PubChem CID: 55271587

Max Phase: Preclinical

Molecular Formula: C9H10ClNO2

Molecular Weight: 199.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(N)C(=O)O)cc1Cl

Standard InChI:  InChI=1S/C9H10ClNO2/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)

Standard InChI Key:  FOLAWNHKMAFBKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   12.1118   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8209   -7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1118   -8.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986   -7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432   -7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9565   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9565   -8.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2432   -8.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341   -8.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8209   -6.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6635   -7.3384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6644   -8.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  2  5  1  0
  2 11  1  0
  7 12  1  0
  8 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4103658

   2-Amino-2-(3-chloro-4-methylphenyl)acetic acid

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: 199.64

Molecular Weight (Monoisotopic): 199.0400

AlogP: 1.73

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.77

CX Basic pKa: 8.57

CX LogP: -0.36

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.76

Np Likeness Score: -0.67

References

1.  (2014)  D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, 

Source

Source(1):

• Patent Bioactivity Data