3,5-diphenyl-1H-pyrazolo[3,4-b]pyridine

ID: ALA4878653

PubChem CID: 164627311

Max Phase: Preclinical

Molecular Formula: C18H13N3

Molecular Weight: 271.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cc1

Standard InChI:  InChI=1S/C18H13N3/c1-3-7-13(8-4-1)15-11-16-17(14-9-5-2-6-10-14)20-21-18(16)19-12-15/h1-12H,(H,19,20,21)

Standard InChI Key:  FUDRKRVVCAMFCF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.4725  -13.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714  -13.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794  -14.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776  -12.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862  -13.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865  -13.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695  -14.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690  -12.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211  -12.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217  -11.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741  -11.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269  -10.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240  -10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754  -11.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668  -12.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679  -11.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609  -11.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523  -11.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552  -12.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627  -13.1369    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  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878653

   ---

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: 271.32

Molecular Weight (Monoisotopic): 271.1109

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: 1.85

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.99

References

1. Park A, Hwang J, Lee JY, Heo EJ, Na YJ, Kang S, Jeong KS, Kim KY, Shin SJ, Lee H..  (2021)  Synthesis of novel 1H-Pyrazolo[3,4-b]pyridine derivatives as DYRK 1A/1B inhibitors.,  47  [PMID:34182093] [10.1016/j.bmcl.2021.128226]

Source

Source(1):

• Scientific Literature