N-(3-(5-bromo-1H-pyrazolo[3,4-b]pyridin-3-yl)phenyl)acetamide

ID: ALA4866954

PubChem CID: 164618844

Max Phase: Preclinical

Molecular Formula: C14H11BrN4O

Molecular Weight: 331.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(-c2n[nH]c3ncc(Br)cc23)c1

Standard InChI:  InChI=1S/C14H11BrN4O/c1-8(20)17-11-4-2-3-9(5-11)13-12-6-10(15)7-16-14(12)19-18-13/h2-7H,1H3,(H,17,20)(H,16,18,19)

Standard InChI Key:  KJFGBDYZIORKKA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   40.8953   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8941   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6022   -5.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6004   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3090   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3093   -4.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0922   -4.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5760   -4.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0918   -3.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1875   -3.4753    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   43.3439   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1445   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3969   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8496   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0468   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7981   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1963   -1.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.7430   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5423   -2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4903   -3.1189    0.0000 O   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
  1 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866954

   ---

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: 331.17

Molecular Weight (Monoisotopic): 330.0116

AlogP: 3.35

#Rotatable Bonds: 2

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.92

CX Basic pKa: 1.80

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.91

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