2-(4-Oxoazetidin-2-yl)acetyl)glycine

ID: ALA4585226

PubChem CID: 155564443

Max Phase: Preclinical

Molecular Formula: C7H10N2O4

Molecular Weight: 186.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)CC1CC(=O)N1

Standard InChI:  InChI=1S/C7H10N2O4/c10-5(8-3-7(12)13)1-4-2-6(11)9-4/h4H,1-3H2,(H,8,10)(H,9,11)(H,12,13)

Standard InChI Key:  IBUSTURNKQXROD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5718  -10.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112  -10.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112  -11.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718  -11.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901  -11.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -9.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -9.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   -9.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -9.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -9.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -9.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -8.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032  -10.7543    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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585226

   ---

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: 186.17

Molecular Weight (Monoisotopic): 186.0641

AlogP: -1.53

#Rotatable Bonds: 4

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: ┄

CX LogP: -2.20

CX LogD: -5.53

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.46

Np Likeness Score: 0.42

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