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

ID: ALA4743939

PubChem CID: 162646315

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

Standard InChI:  InChI=1S/C17H13N3O2/c1-21-13-4-2-11(3-5-13)14-10-22-16-7-6-15(20-17(14)16)12-8-18-19-9-12/h2-10H,1H3,(H,18,19)

Standard InChI Key:  BLMDVYRPCVHXPK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.8233  -20.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222  -21.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302  -21.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284  -20.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370  -20.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418  -21.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219  -21.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992  -20.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141  -20.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155  -20.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298  -19.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304  -19.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220  -19.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690  -20.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625  -19.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622  -19.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103  -18.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597  -17.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578  -18.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134  -18.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066  -17.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047  -16.8910    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
 18 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743939

   ---

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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 63.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.23

CX Basic pKa: 2.14

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.76

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