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

ID: ALA3246565

PubChem CID: 12365805

Max Phase: Preclinical

Molecular Formula: C18H14N2O

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14N2O/c21-18(16-9-5-11-20-13-16)17(14-6-2-1-3-7-14)15-8-4-10-19-12-15/h1-13,17H

Standard InChI Key:  RERLRWLTQKPNET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.6424   -3.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -3.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -4.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -1.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715   -2.0281    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:

   

   ALA3246565

   2-Phenyl-1,2-dipyridin-3-ylethanone

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: 274.32

Molecular Weight (Monoisotopic): 274.1106

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.33

CX Basic pKa: 4.85

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.68

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