ethyl 2-(3-benzamido-2-oxo-4-styrylazetidin-1-yl)-3-phenylpropanoate

ID: ALA2282134

PubChem CID: 76334388

Max Phase: Preclinical

Molecular Formula: C29H28N2O4

Molecular Weight: 468.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(Cc1ccccc1)N1C(=O)C(NC(=O)c2ccccc2)C1/C=C/c1ccccc1

Standard InChI:  InChI=1S/C29H28N2O4/c1-2-35-29(34)25(20-22-14-8-4-9-15-22)31-24(19-18-21-12-6-3-7-13-21)26(28(31)33)30-27(32)23-16-10-5-11-17-23/h3-19,24-26H,2,20H2,1H3,(H,30,32)/b19-18+

Standard InChI Key:  INZLXJCIZLHOST-VHEBQXMUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2282134

   ethyl 2-[3-benzamido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-phenylpropanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.55

Molecular Weight (Monoisotopic): 468.2049

AlogP: 3.88

#Rotatable Bonds: 9

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.26

References

1. Jarrahpour A, Sheikh J, El-Mounsi I, Mouhoub R, Hadda TB.  (2013)  Computational evaluation and experimental verification of antibacterial activity of some -lactams: advantages and limitations,  22  (3): [10.1007/s00044-012-0126-7]

Source

Source(1):

• Scientific Literature