Isoserine

ID: ALA4798809

Cas Number: 565-71-9

PubChem CID: 11267

Product Number: S137278, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H7NO3

Molecular Weight: 105.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCC(O)C(=O)O

Standard InChI:  InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)

Standard InChI Key:  BMYNFMYTOJXKLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.1284   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -3.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -5.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4798809

   DL-Isoserine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 105.09

Molecular Weight (Monoisotopic): 105.0426

AlogP: -1.61

#Rotatable Bonds: 2

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.19

CX Basic pKa: 9.68

CX LogP: -3.89

CX LogD: -3.89

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.39

Np Likeness Score: 1.35

References

1. Zaręba P,Gryzło B,Malawska K,Sałat K,Höfner GC,Nowaczyk A,Fijałkowski Ł,Rapacz A,Podkowa A,Furgała A,Żmudzki P,Wanner KT,Malawska B,Kulig K.  (2020)  Novel mouse GABA uptake inhibitors with enhanced inhibitory activity toward mGAT3/4 and their effect on pain threshold in mice.,  188  [PMID:31901745] [10.1016/j.ejmech.2019.111920]

Source

Source(1):

• Scientific Literature