(E)-3-(4-(dimethylamino)phenyl)-1-(pyrazin-2-yl)prop-2-en-1-one

ID: ALA2288600

PubChem CID: 6474719

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/C(=O)c2cnccn2)cc1

Standard InChI:  InChI=1S/C15H15N3O/c1-18(2)13-6-3-12(4-7-13)5-8-15(19)14-11-16-9-10-17-14/h3-11H,1-2H3/b8-5+

Standard InChI Key:  UWJRZINWBGZFLR-VMPITWQZSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0098  -15.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086  -16.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167  -16.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263  -16.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235  -15.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149  -14.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296  -14.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389  -15.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266  -14.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451  -14.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543  -15.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543  -16.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627  -16.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698  -16.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551  -14.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796  -16.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -17.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852  -16.0681    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  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288600

   1-(2-Pyrazinyl)-3-[4-(dimethylamino)phenyl]-2-propen-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: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.92

References

1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V..  (2002)  Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents.,  57  (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9]

Source

Source(1):

• Scientific Literature