SID17415548

ID: ALA1604171

PubChem CID: 881434

Max Phase: Preclinical

Molecular Formula: C17H19NO2

Molecular Weight: 269.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1

Standard InChI:  InChI=1S/C17H19NO2/c1-17(2,3)18-16(19)15(12-14-10-7-11-20-14)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,18,19)/b15-12+

Standard InChI Key:  PKIKZLWLWIINTF-NTCAYCPXSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.5527   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 15  1  0
  2  6  2  0
  3  6  1  0
  3  9  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  5 10  2  0
  5 11  1  0
  7  8  1  0
  8 12  2  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 13  1  0
 11 14  2  0
 12 16  1  0
 13 17  2  0
 14 17  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604171

   N-(tert-butyl)-3-(2-furyl)-2-phenylacrylamide

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: 269.34

Molecular Weight (Monoisotopic): 269.1416

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 42.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays