N,N-dimethyl-4-[3-(3-pyridyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]aniline

ID: ALA3731009

PubChem CID: 117769419

Max Phase: Preclinical

Molecular Formula: C19H17N5

Molecular Weight: 315.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2ccc3nnc(-c4cccnc4)n3c2)cc1

Standard InChI:  InChI=1S/C19H17N5/c1-23(2)17-8-5-14(6-9-17)16-7-10-18-21-22-19(24(18)13-16)15-4-3-11-20-12-15/h3-13H,1-2H3

Standard InChI Key:  UWTBGZMSUBPDSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -4.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -5.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5214   -3.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262   -4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 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
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3731009

   N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline

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: 315.38

Molecular Weight (Monoisotopic): 315.1484

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 46.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.79

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

2. Cho, Sung Yun SY and 9 more authors.  2013-12-15  Design and synthesis of novel 3-(benzo[d]oxazol-2-yl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine derivatives as selective G-protein-coupled receptor kinase-2 and -5 inhibitors.  [PMID:24210504]

Source

Source(1):

• Patent Bioactivity Data