(E)-N-Hydroxy-3-(3-phenoxyphenyl)acrylamide

ID: ALA4576508

PubChem CID: 155553802

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc(Oc2ccccc2)c1)NO

Standard InChI:  InChI=1S/C15H13NO3/c17-15(16-18)10-9-12-5-4-8-14(11-12)19-13-6-2-1-3-7-13/h1-11,18H,(H,16,17)/b10-9+

Standard InChI Key:  QJVFGGQOVXVPEZ-MDZDMXLPSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   14.8360  -12.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8348  -12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5429  -13.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -12.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2497  -12.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -11.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559  -11.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6651  -12.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3713  -11.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805  -12.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3682  -10.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7867  -11.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282  -11.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280  -10.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8380  -10.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -9.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1298   -9.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232  -10.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576508

   ---

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: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -0.21

References

1. Kozlov MV, Konduktorov KA, Malikova AZ, Kamarova KA, Shcherbakova AS, Solyev PN, Kochetkov SN..  (2019)  Structural isomers of cinnamic hydroxamic acids block HCV replication via different mechanisms.,  183  [PMID:31557613] [10.1016/j.ejmech.2019.111723]

Source

Source(1):

• Scientific Literature