3-benzyl-5-phenylpyrazin-2(1H)-one

ID: ALA2417891

Cas Number: 1452586-82-1

PubChem CID: 72163591

Max Phase: Preclinical

Molecular Formula: C17H14N2O

Molecular Weight: 262.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2ccccc2)nc1Cc1ccccc1

Standard InChI:  InChI=1S/C17H14N2O/c20-17-15(11-13-7-3-1-4-8-13)19-16(12-18-17)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,20)

Standard InChI Key:  DCMIEIHUZWOIGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6875   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -4.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -3.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2417891

   3-Benzyl-5-phenylpyrazin-2(1H)-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: 262.31

Molecular Weight (Monoisotopic): 262.1106

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: 0.16

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.55

References

1. Saha S, Reddy ChV, Xu S, Sankar S, Neamati N, Patro B..  (2013)  Synthesis and SAR studies of marine natural products ma'edamines A, B and their analogues.,  23  (18): [PMID:23927972] [10.1016/j.bmcl.2013.07.017]

Source

Source(1):

• Scientific Literature