(L)-3-thienylglycine

ID: ALA4102130

Cas Number: 1194-87-2

PubChem CID: 16220058

Product Number: S132456, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H7NO2S

Molecular Weight: 157.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H](C(=O)O)c1ccsc1

Standard InChI:  InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1

Standard InChI Key:  BVGBBSAQOQTNGF-YFKPBYRVSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    8.7863   -6.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0695   -5.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072   -6.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -6.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0695   -6.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -7.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -7.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -8.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2037   -8.6104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  5  4  1  0
  1  3  1  0
  5  2  2  0
  1  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4102130

   L-α-(3-Thienyl)glycine

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: 157.19

Molecular Weight (Monoisotopic): 157.0197

AlogP: 0.83

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.34

CX Basic pKa: 8.31

CX LogP: -1.69

CX LogD: -1.73

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.67

Np Likeness Score: -1.30

References

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

Source

Source(1):

• Patent Bioactivity Data