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

ID: ALA4526347

PubChem CID: 155544005

Max Phase: Preclinical

Molecular Formula: C18H12F2N4

Molecular Weight: 322.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1F

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

Standard InChI Key:  YBZAHHNJSRROLU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   15.6449   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438   -5.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3518   -5.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0586   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0589   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8419   -5.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3256   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8415   -4.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3476   -3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6387   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6396   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9315   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2240   -1.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2291   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9377   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9376   -5.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300   -5.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224   -5.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5213   -6.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2337   -6.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9383   -6.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8138   -6.7602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2359   -7.5774    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
 20 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4526347

   ---

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: -1.40

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