2-phenyl-1-(pyridin-3-yl)ethanone

ID: ALA3246568

Cas Number: 14627-92-0

PubChem CID: 4328900

Product Number: P709145, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H11NO

Molecular Weight: 197.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)c1cccnc1

Standard InChI:  InChI=1S/C13H11NO/c15-13(12-7-4-8-14-10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2

Standard InChI Key:  GVEQCFMNUYFHOE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   20.9360   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9349   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6429   -3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3526   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3497   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6411   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0559   -2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7652   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7682   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4713   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1790   -2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8847   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8820   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1678   -0.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -1.2605    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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3246568

   2-Phenyl-1-(pyridin-3-yl)ethanone

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: 197.24

Molecular Weight (Monoisotopic): 197.0841

AlogP: 2.51

#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: 13.63

CX Basic pKa: 3.79

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.73

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