N-(4-phenoxyphenyl)nicotinamide

ID: ALA2269049

Cas Number: 255904-97-3

PubChem CID: 821544

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1

Standard InChI:  InChI=1S/C18H14N2O2/c21-18(14-5-4-12-19-13-14)20-15-8-10-17(11-9-15)22-16-6-2-1-3-7-16/h1-13H,(H,20,21)

Standard InChI Key:  FQQSOTAZLMYVKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.0613   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778   -2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4750   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7664   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3521   -2.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1812   -1.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5986   -2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3057   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2338   -4.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384   -3.6783    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
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269049

   N-(4-phenoxyphenyl)nicotinamide

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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.33

References

1. Balcells M, Avilla J, Profitos J, Canela R..  (2000)  Synthesis of phenoxyphenyl pyridine and pyrazine carboxamides. Activity against Cydia pomonella (L.) eggs.,  48  (1): [PMID:10637056] [10.1021/jf990404e]

Source

Source(1):

• Scientific Literature