3-phenyl-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine

ID: ALA4790030

PubChem CID: 118486408

Max Phase: Preclinical

Molecular Formula: C16H11N3O

Molecular Weight: 261.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

Standard InChI:  InChI=1S/C16H11N3O/c1-2-4-11(5-3-1)13-10-20-15-7-6-14(19-16(13)15)12-8-17-18-9-12/h1-10H,(H,17,18)

Standard InChI Key:  YJVHRHNVCYWWCM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   29.8632  -11.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8621  -12.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5701  -13.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5683  -11.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2769  -11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2817  -12.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0618  -13.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5391  -12.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0540  -11.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1554  -11.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0697  -10.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2703  -10.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8619  -11.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4089  -11.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3024  -10.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1021  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3502   -9.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7996   -9.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9977   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7533  -10.3487    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
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790030

   3-phenyl-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine

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: 261.28

Molecular Weight (Monoisotopic): 261.0902

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.23

CX Basic pKa: 2.14

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.85

References

1. Němec V,Maier L,Berger BT,Chaikuad A,Drápela S,Souček K,Knapp S,Paruch K.  (2021)  Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.,  215  [PMID:33636538] [10.1016/j.ejmech.2021.113299]

Source

Source(1):

• Scientific Literature