2-Oxo-N-(o-tolyl)azetidine-1-carboxamide

ID: ALA4447762

PubChem CID: 155519972

Max Phase: Preclinical

Molecular Formula: C11H12N2O2

Molecular Weight: 204.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)N1CCC1=O

Standard InChI:  InChI=1S/C11H12N2O2/c1-8-4-2-3-5-9(8)12-11(15)13-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)

Standard InChI Key:  FYOZKFXXIMMERB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.8622  -17.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022  -17.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022  -17.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622  -17.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800  -18.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843  -18.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810  -18.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673  -18.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640  -18.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429  -19.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283  -19.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380  -20.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515  -19.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743  -17.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699  -19.2409    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
M  END

Alternative Forms

1. Parent:

   

   ALA4447762

   ---

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: 204.23

Molecular Weight (Monoisotopic): 204.0899

AlogP: 1.76

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -1.84

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