DL-propargylglycine

ID: ALA4795578

Cas Number: 64165-64-6

PubChem CID: 95575

Product Number: D133969, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H7NO2

Molecular Weight: 113.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCC(N)C(=O)O

Standard InChI:  InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)

Standard InChI Key:  DGYHPLMPMRKMPD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
   10.6029   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183   -8.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   -7.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029   -9.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795578

   DL-Propargylglycine

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: 113.12

Molecular Weight (Monoisotopic): 113.0477

AlogP: -0.58

#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: 2.15

CX Basic pKa: 9.19

CX LogP: -2.68

CX LogD: -2.69

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.47

Np Likeness Score: 0.55

References

1. Hu Y,Wang L,Han X,Zhou Y,Zhang T,Wang L,Hong T,Zhang W,Guo XX,Sun J,Qi Y,Yu J,Liu H,Wu F.  (2019)  Discovery of a Bioactive Inhibitor with a New Scaffold for Cystathionine γ-Lyase.,  62  (3): [PMID:30562026] [10.1021/acs.jmedchem.8b01720]

Source

Source(1):

• Scientific Literature