N-(3-(6-amino-4-ethyl-5-(1H-indazol-6-yl)pyridin-3-yl)phenyl)acetamide

ID: ALA5286935

Max Phase: Preclinical

Molecular Formula: C22H21N5O

Molecular Weight: 371.44

Names and Identifiers

Canonical SMILES:  CCc1c(-c2cccc(NC(C)=O)c2)cnc(N)c1-c1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C22H21N5O/c1-3-18-19(14-5-4-6-17(9-14)26-13(2)28)12-24-22(23)21(18)15-7-8-16-11-25-27-20(16)10-15/h4-12H,3H2,1-2H3,(H2,23,24)(H,25,27)(H,26,28)

Standard InChI Key:  QWKFVNNONMMROD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.8500   -1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  9  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17 20  1  0
 20 21  2  0
 22 21  1  0
 16 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25  9  2  0
 23 26  1  0
  8 27  1  0
 27  4  2  0
  2 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286935

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.44

Molecular Weight (Monoisotopic): 371.1746

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.87

CX Basic pKa: 6.82

CX LogP: 3.33

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature