(S)-3-(4-Oxo-1-(o-tolylcarbamoyl)azetidine-2-carboxamido)-propanoic Acid

ID: ALA4743438

Chembl Id: CHEMBL4743438

PubChem CID: 162647345

Max Phase: Preclinical

Molecular Formula: C15H17N3O5

Molecular Weight: 319.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m0/s1

Standard InChI Key:  IVVOOUBTAXUXMJ-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA4743438

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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: 3.81

CX Basic pKa: ┄

CX LogP: 0.36

CX LogD: -2.89

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.13

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