2-[1-(o-tolylcarbamoyl)-4-oxo-azetidin-2-yl]acetic acid

ID: ALA4589062

Cas Number: 2023788-32-9

PubChem CID: 154734317

Product Number: I646298, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H14N2O4

Molecular Weight: 262.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)O

Standard InChI:  InChI=1S/C13H14N2O4/c1-8-4-2-3-5-10(8)14-13(19)15-9(6-11(15)16)7-12(17)18/h2-5,9H,6-7H2,1H3,(H,14,19)(H,17,18)

Standard InChI Key:  NMHXECODTXNHIV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   34.0423   -4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8783   -4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8783   -5.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0423   -5.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4587   -5.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4619   -5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2547   -5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8382   -6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6354   -6.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2156   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0022   -7.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2114   -7.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6276   -7.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8488   -5.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2485   -6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4619   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2485   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8320   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4514   -2.9923    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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
  9 14  1  0
  6 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4589062

   Integrin modulator 1

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: 262.26

Molecular Weight (Monoisotopic): 262.0954

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.09

CX Basic pKa: ┄

CX LogP: 1.32

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.88

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]

2. Baiula M,Galletti P,Martelli G,Soldati R,Belvisi L,Civera M,Dattoli SD,Spampinato SM,Giacomini D.  (2016)  New β-Lactam Derivatives Modulate Cell Adhesion and Signaling Mediated by RGD-Binding and Leukocyte Integrins.,  59  (21): [PMID:27726366] [10.1021/acs.jmedchem.6b00576]

Source

Source(1):

• Scientific Literature