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

ID: ALA3246567

Cas Number: 60148-01-8

PubChem CID: 12281340

Max Phase: Preclinical

Molecular Formula: C19H15NO

Molecular Weight: 273.33

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  YMAFRMZPLWJQCK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.8207   -3.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8195   -4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -5.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372   -4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2344   -3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5258   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9406   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6498   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9375   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6454   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6427   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9329   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2244   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2306   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6529   -4.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3560   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0636   -3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7693   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7667   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0525   -2.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3497   -2.5894    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:

   

   ALA3246567

   Ethanone, 2,2-diphenyl-1-(3-pyridinyl)-

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: 3.76

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.58

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