2-(4-oxoazetidin-2-ylidene)acetic acid

ID: ALA4446073

PubChem CID: 133633869

Max Phase: Preclinical

Molecular Formula: C5H5NO3

Molecular Weight: 127.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)/C=C1/CC(=O)N1

Standard InChI:  InChI=1S/C5H5NO3/c7-4-1-3(6-4)2-5(8)9/h2H,1H2,(H,6,7)(H,8,9)/b3-2-

Standard InChI Key:  MOUMOHZFKYZERP-IHWYPQMZSA-N

Molfile:  

 
     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1270   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -5.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -5.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -4.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  3  4  1  0
  4  1  1  0
  4  5  2  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446073

   ---

Molecule Features

Natural Product: No

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: 127.10

Molecular Weight (Monoisotopic): 127.0269

AlogP: -0.53

#Rotatable Bonds: 1

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.27

CX Basic pKa: ┄

CX LogP: -1.22

CX LogD: -4.65

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.37

Np Likeness Score: 0.45

References

1. Martelli G, Baiula M, Caligiana A, Galletti P, Gentilucci L, Artali R, Spampinato S, Giacomini D..  (2019)  Could Dissecting the Molecular Framework of β-Lactam Integrin Ligands Enhance Selectivity?,  62  (22): [PMID:31670514] [10.1021/acs.jmedchem.9b01000]

Source

Source(1):

• Scientific Literature