3-(2-(4-Oxo-(o-tolylcarbamoyl)azetidin-2-yl)acetamido)-propanoic Acid

ID: ALA4764510

Chembl Id: CHEMBL4764510

PubChem CID: 162661583

Max Phase: Preclinical

Molecular Formula: C16H19N3O5

Molecular Weight: 333.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H19N3O5/c1-10-4-2-3-5-12(10)18-16(24)19-11(9-14(19)21)8-13(20)17-7-6-15(22)23/h2-5,11H,6-9H2,1H3,(H,17,20)(H,18,24)(H,22,23)

Standard InChI Key:  LOXDBHIFADBELN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764510

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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: 333.34

Molecular Weight (Monoisotopic): 333.1325

AlogP: 1.11

#Rotatable Bonds: 6

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: 3.88

CX Basic pKa: ┄

CX LogP: 0.45

CX LogD: -2.78

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.08

References

1. 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