2-amino-6-morpholin-4-yl-4-(3-pyridinyl)pyridine-3,5-dicarbonitrile

ID: ALA240750

PubChem CID: 24205482

Max Phase: Preclinical

Molecular Formula: C16H14N6O

Molecular Weight: 306.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1cccnc1

Standard InChI:  InChI=1S/C16H14N6O/c17-8-12-14(11-2-1-3-20-10-11)13(9-18)16(21-15(12)19)22-4-6-23-7-5-22/h1-3,10H,4-7H2,(H2,19,21)

Standard InChI Key:  CWPZTMNCFVGOOT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4845  -25.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833  -26.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960  -27.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152  -26.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121  -25.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941  -25.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210  -25.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332  -24.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685  -25.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538  -24.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684  -27.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298  -27.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293  -27.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399  -28.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563  -27.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575  -27.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423  -26.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869  -24.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008  -24.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973  -23.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806  -22.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659  -23.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730  -24.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  4 12  1  0
 12 13  1  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
  7  8  3  0
  5  7  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4  5  1  0
 18 19  2  0
  9 10  3  0
 19 20  1  0
  1  9  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  2 11  1  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA240750

   2-Amino-6-morpholin-4-yl-4-pyridin-3-ylpyridine-3,5-dicarbonitrile

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: 306.33

Molecular Weight (Monoisotopic): 306.1229

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 111.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.46

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.57

References

1. Cocco MT, Congiu C, Lilliu V, Onnis V..  (2007)  Synthesis and in vitro antitumoral activity of new 3,5-dicyanopyridine derivatives.,  15  (4): [PMID:17142048] [10.1016/j.bmc.2006.11.031]

Source

Source(1):

• Scientific Literature