(S)-2-((4-cinnamoylphenyl)amino)-N-(2-oxotetrahydrofuran-3-yl)acetamide

ID: ALA5273161

Max Phase: Preclinical

Molecular Formula: C21H20N2O4

Molecular Weight: 364.40

Names and Identifiers

Canonical SMILES:  O=C(CNc1ccc(C(=O)/C=C/c2ccccc2)cc1)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C21H20N2O4/c24-19(11-6-15-4-2-1-3-5-15)16-7-9-17(10-8-16)22-14-20(25)23-18-12-13-27-21(18)26/h1-11,18,22H,12-14H2,(H,23,25)/b11-6+/t18-/m0/s1

Standard InChI Key:  AAUXSTRYZCLMFC-QKIXSCASSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5273161

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.40

Molecular Weight (Monoisotopic): 364.1423

AlogP: 2.43

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.90

CX Basic pKa: 1.35

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.57

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source

Source(1):

• Scientific Literature