1,2-diphenyl-2-(pyridin-3-yl)ethanone

ID: ALA3246566

Cas Number: 62144-14-3

PubChem CID: 12365806

Max Phase: Preclinical

Molecular Formula: C19H15NO

Molecular Weight: 273.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H15NO/c21-19(16-10-5-2-6-11-16)18(15-8-3-1-4-9-15)17-12-7-13-20-14-17/h1-14,18H

Standard InChI Key:  MZWFQARJUKGTKY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.8403   -2.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -3.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2569   -3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9571   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2440   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725   -3.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7890   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7863   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3694   -1.2852    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  1  0
  7  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
  8 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3246566

   1,2-Diphenyl-2-(pyridin-3-yl)ethan-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: 273.33

Molecular Weight (Monoisotopic): 273.1154

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.69

References

1. 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