(S)-2-(4-isopropylphenylamino)-N-(2-oxotetrahydrofuran-3-yl)acetamide

ID: ALA4558193

PubChem CID: 155556695

Max Phase: Preclinical

Molecular Formula: C15H20N2O3

Molecular Weight: 276.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(NCC(=O)N[C@H]2CCOC2=O)cc1

Standard InChI:  InChI=1S/C15H20N2O3/c1-10(2)11-3-5-12(6-4-11)16-9-14(18)17-13-7-8-20-15(13)19/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)/t13-/m0/s1

Standard InChI Key:  DSVAYAZAGIOURP-ZDUSSCGKSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   35.1573   -8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9744   -8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2288   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5658   -7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9071   -7.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9365   -7.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5646   -6.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6442   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3519   -7.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6442   -8.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0596   -7.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7674   -7.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4739   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1811   -7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1815   -6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4688   -5.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7645   -6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8887   -5.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5969   -6.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8876   -5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  1
  4  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558193

   ---

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: 276.34

Molecular Weight (Monoisotopic): 276.1474

AlogP: 1.65

#Rotatable Bonds: 5

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 2.80

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -0.90

References

1. Yu B, Liu H, Kong X, Chen X, Wu C..  (2019)  Synthesis of new chalcone-based homoserine lactones and their antiproliferative activity evaluation.,  163  [PMID:30553142] [10.1016/j.ejmech.2018.12.014]

Source

Source(1):

• Scientific Literature