3-(4-tert-butylphenyl)-5-(1-methyl-1H-1,2,3-triazol-4-yl)furo[3,2-b]pyridine

ID: ALA4790254

PubChem CID: 162669869

Max Phase: Preclinical

Molecular Formula: C20H20N4O

Molecular Weight: 332.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)nn1

Standard InChI:  InChI=1S/C20H20N4O/c1-20(2,3)14-7-5-13(6-8-14)15-12-25-18-10-9-16(21-19(15)18)17-11-24(4)23-22-17/h5-12H,1-4H3

Standard InChI Key:  QCOJLKVLLTZZSA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.7508   -5.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7497   -6.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4577   -6.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4559   -4.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1646   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1694   -6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9494   -6.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4268   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9416   -4.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0430   -4.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9574   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1580   -3.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7495   -4.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2966   -5.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1901   -4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9897   -4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2378   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6872   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8853   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6410   -3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9341   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7322   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3829   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1407   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8254   -3.0968    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
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  1 10  1  0
 15 16  2  0
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 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
 18 21  1  0
 21 22  1  0
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 21 24  1  0
 12 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790254

   ---

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: 332.41

Molecular Weight (Monoisotopic): 332.1637

AlogP: 4.59

#Rotatable Bonds: 2

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.00

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