2-phenyl-1-(pyridin-3-yl)propan-1-one

ID: ALA3246569

Cas Number: 62144-15-4

PubChem CID: 12365810

Max Phase: Preclinical

Molecular Formula: C14H13NO

Molecular Weight: 211.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H13NO/c1-11(12-6-3-2-4-7-12)14(16)13-8-5-9-15-10-13/h2-11H,1H3

Standard InChI Key:  QVRFVDJUZAGRBB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.2338   -6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -7.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -7.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -7.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -6.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -6.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -7.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -6.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   -5.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -5.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -5.4953    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
  7 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3246569

   2-Phenyl-1-(pyridin-3-yl)propan-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: 211.26

Molecular Weight (Monoisotopic): 211.0997

AlogP: 3.07

#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: 13.61

CX Basic pKa: 3.78

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.50

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