(2S)-1-(o-tolylcarbamoyl)-4-oxo-azetidine-2-carboxylic acid

ID: ALA4461668

Chembl Id: CHEMBL4461668

PubChem CID: 154734316

Max Phase: Preclinical

Molecular Formula: C12H12N2O4

Molecular Weight: 248.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)O

Standard InChI:  InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1

Standard InChI Key:  RAFNWGJYLZVXFV-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4461668

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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: 248.24

Molecular Weight (Monoisotopic): 248.0797

AlogP: 1.21

#Rotatable Bonds: 2

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: 3.60

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: -2.11

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.96

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