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

ID: ALA4586928

Chembl Id: CHEMBL4586928

PubChem CID: 154734318

Max Phase: Preclinical

Molecular Formula: C15H17N3O5

Molecular Weight: 319.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H17N3O5/c1-9-4-2-3-5-11(9)17-15(23)18-10(7-13(18)20)6-12(19)16-8-14(21)22/h2-5,10H,6-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)

Standard InChI Key:  HZLFZIQTWBACFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586928

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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: 319.32

Molecular Weight (Monoisotopic): 319.1168

AlogP: 0.72

#Rotatable Bonds: 5

Polar Surface Area: 115.81

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.40

CX Basic pKa: ┄

CX LogP: 0.21

CX LogD: -3.19

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.06

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