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

ID: ALA4789951

PubChem CID: 162669205

Max Phase: Preclinical

Molecular Formula: C20H15N5O

Molecular Weight: 341.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3occ(-c4cccc(-c5cn[nH]c5)c4)c3n2)cn1

Standard InChI:  InChI=1S/C20H15N5O/c1-25-11-16(10-23-25)18-5-6-19-20(24-18)17(12-26-19)14-4-2-3-13(7-14)15-8-21-22-9-15/h2-12H,1H3,(H,21,22)

Standard InChI Key:  NVTNPVQFMSQPJQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.5970   -4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3050   -5.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3032   -3.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0119   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0167   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7967   -4.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2740   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7889   -3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8903   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8046   -2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0053   -2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5968   -3.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1438   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6727   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0373   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8370   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0851   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5345   -1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7326   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4883   -2.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8779   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4881   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1936   -1.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0194   -0.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2063   -0.8867    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
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  1 10  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9 16  1  0
 22 23  2  0
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 25 26  2  0
 26 22  1  0
 18 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789951

   ---

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: 341.37

Molecular Weight (Monoisotopic): 341.1277

AlogP: 4.29

#Rotatable Bonds: 3

Polar Surface Area: 72.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.37

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