6-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

ID: ALA4572312

PubChem CID: 155564535

Max Phase: Preclinical

Molecular Formula: C18H15N5

Molecular Weight: 301.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)n1

Standard InChI:  InChI=1S/C18H15N5/c1-12-3-2-4-15(21-12)17-11-16(14-7-10-20-18(14)23-17)22-13-5-8-19-9-6-13/h2-11H,1H3,(H2,19,20,22,23)

Standard InChI Key:  WPKWOMAWWYKMIO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   21.0846   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0834   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7915   -5.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7897   -3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4983   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4986   -5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2816   -5.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7653   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2811   -4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873   -3.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0783   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0792   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3711   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6637   -1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688   -2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3774   -3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3773   -5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6696   -5.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9621   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9610   -6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   -6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3780   -6.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6756   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  2 17  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4572312

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 301.35

Molecular Weight (Monoisotopic): 301.1327

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.95

CX LogP: 2.78

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.04

References

1. Wang H, Lawson JD, Scorah N, Kamran R, Hixon MS, Atienza J, Dougan DR, Sabat M..  (2016)  Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors.,  26  (17): [PMID:27460209] [10.1016/j.bmcl.2016.07.030]

Source

Source(1):

• Scientific Literature