(L)-azidohomoalanine

ID: ALA4103084

Cas Number: 120042-14-0

PubChem CID: 147480

Product Number: S357121, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H8N4O2

Molecular Weight: 144.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3H,1-2,5H2,(H,9,10)/t3-/m0/s1

Standard InChI Key:  NNWQLZWAZSJGLY-VKHMYHEASA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    9.5670   -6.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -6.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811   -6.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811   -7.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902   -6.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902   -5.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3993   -6.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -6.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -6.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414   -7.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  2  0
M  CHG  2   9   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4103084

   2(S)-Amino-4-azido-butanoic 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: 144.13

Molecular Weight (Monoisotopic): 144.0647

AlogP: 0.10

#Rotatable Bonds: 4

Polar Surface Area: 112.08

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.76

CX Basic pKa: 9.50

CX LogP: -3.86

CX LogD: -3.13

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.33

Np Likeness Score: 1.07

References

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

Source

Source(1):

• Patent Bioactivity Data