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

ID: ALA57058

Cas Number: 1081-48-7

PubChem CID: 238335

Max Phase: Preclinical

Molecular Formula: C13H11NO

Molecular Weight: 197.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccnc1)c1ccccc1

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

Standard InChI Key:  DDEBMFBOWGAMAX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.6750   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -2.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  7  1  0
  4  1  2  0
  5  1  1  0
  6  2  1  0
  7  6  2  0
  8 12  1  0
  9  5  1  0
 10  5  2  0
 11  6  1  0
 12 11  2  0
 13  9  2  0
 14 10  1  0
 15 14  2  0
 13 15  1  0
  8  3  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA57058

   1-Phenyl-2-(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: 13.16

CX Basic pKa: 4.88

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.81

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