1-Phenyl-2-pyridin-3-yl-propan-1-one

ID: ALA53248

Cas Number: 62144-16-5

PubChem CID: 11356288

Max Phase: Preclinical

Molecular Formula: C14H13NO

Molecular Weight: 211.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)c1ccccc1)c1cccnc1

Standard InChI:  InChI=1S/C14H13NO/c1-11(13-8-5-9-15-10-13)14(16)12-6-3-2-4-7-12/h2-11H,1H3

Standard InChI Key:  NFHIPZYAYZPXJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.5708   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  7  1  0
  6  2  1  0
  7  6  2  0
  8  2  1  0
  9 13  1  0
 10  4  2  0
 11  4  1  0
 12  6  1  0
 13 12  2  0
 14 10  1  0
 15 11  2  0
 16 15  1  0
 16 14  2  0
  9  5  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA53248

   1-Phenyl-2-pyridin-3-yl-propan-1-one

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: 211.26

Molecular Weight (Monoisotopic): 211.0997

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 4.85

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.61

References

1. Hays SJ, Tobes MC, Gildersleeve DL, Wieland DM, Beierwaltes WH..  (1984)  Structure-activity relationship study of the inhibition of adrenal cortical 11 beta-hydroxylase by new metyrapone analogues.,  27  (1): [PMID:6606707] [10.1021/jm00367a004]

2. Napoli JL, Counsell RE..  (1977)  New inhibitors of steroid 11beta-hydroxylase. Structure--activity relationship studies of metyrapone-like compounds.,  20  (6): [PMID:874952] [10.1021/jm00216a005]

Source

Source(1):

• Scientific Literature