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

ID: ALA4446613

PubChem CID: 155518651

Max Phase: Preclinical

Molecular Formula: C18H12F2N4

Molecular Weight: 322.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)c(F)c1

Standard InChI:  InChI=1S/C18H12F2N4/c19-11-1-2-13(15(20)9-11)16-10-17(14-5-8-22-18(14)24-16)23-12-3-6-21-7-4-12/h1-10H,(H2,21,22,23,24)

Standard InChI Key:  ILRGLUAABODDJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.3963   -4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032   -5.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100   -4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103   -5.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5932   -5.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0770   -4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -2.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3900   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -1.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890   -5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -5.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -6.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -6.6694    0.0000 F   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
 22 23  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446613

   ---

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: 322.32

Molecular Weight (Monoisotopic): 322.1030

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.95

CX LogP: 3.76

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.27

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