SID24792279

ID: ALA1412237

PubChem CID: 5735910

Max Phase: Preclinical

Molecular Formula: C17H14FNO2

Molecular Weight: 283.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C17H14FNO2/c1-12(20)19-16-4-2-3-14(11-16)17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,20)/b10-7+

Standard InChI Key:  GRFCLYLDLHMARH-JXMROGBWSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -4.2438    0.5398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -4.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -3.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  6  2  0
  3 20  2  0
  4  7  1  0
  4 20  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  6 12  1  0
  7  8  1  0
  7 11  2  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 10 16  1  0
 11 13  1  0
 12 14  2  0
 15 18  1  0
 16 19  2  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1412237

   N-{3-[3-(4-fluorophenyl)acryloyl]phenyl}acetamide

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: 283.30

Molecular Weight (Monoisotopic): 283.1009

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 46.17

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: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays