4-Methyl-N-(6-methylpyrido[2,3-b]pyrazin-7-yl)benzamide

ID: ALA4084525

PubChem CID: 137647288

Max Phase: Preclinical

Molecular Formula: C16H14N4O

Molecular Weight: 278.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc3nccnc3nc2C)cc1

Standard InChI:  InChI=1S/C16H14N4O/c1-10-3-5-12(6-4-10)16(21)20-13-9-14-15(19-11(13)2)18-8-7-17-14/h3-9H,1-2H3,(H,20,21)

Standard InChI Key:  ODMNOYCXTREBSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.0308  -16.3052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405  -15.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377  -15.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290  -14.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228  -15.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251  -15.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191  -14.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104  -15.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121  -15.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186  -16.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488  -16.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438  -14.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531  -15.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561  -15.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669  -15.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726  -14.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699  -13.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557  -13.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530  -13.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755  -13.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  2 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4084525

   ---

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: 278.31

Molecular Weight (Monoisotopic): 278.1168

AlogP: 2.89

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.17

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.35

References

1. Argyros O, Lougiakis N, Kouvari E, Papafotika A, Raptopoulou CP, Psycharis V, Christoforidis S, Pouli N, Marakos P, Tamvakopoulos C..  (2017)  Design and synthesis of novel 7-aminosubstituted pyrido[2,3-b]pyrazines exhibiting anti-breast cancer activity.,  126  [PMID:28006668] [10.1016/j.ejmech.2016.12.025]

Source

Source(1):

• Scientific Literature