7-(5-(1-methyl-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7-diazaspiro[3.5]nonan-1-one

ID: ALA4878356

PubChem CID: 156409245

Max Phase: Preclinical

Molecular Formula: C22H22N6O

Molecular Weight: 386.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)CNC4=O)ccc21

Standard InChI:  InChI=1S/C22H22N6O/c1-27-18-3-2-14(10-15(18)11-26-27)17-12-24-20-16(4-7-23-20)19(17)28-8-5-22(6-9-28)13-25-21(22)29/h2-4,7,10-12H,5-6,8-9,13H2,1H3,(H,23,24)(H,25,29)

Standard InChI Key:  ZDQFWXPJQYVSMT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.7066  -12.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1213  -12.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969  -11.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9871  -11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9773  -10.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6856   -9.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3954  -10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4010  -11.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0952  -12.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743   -7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3799   -8.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6758   -9.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660   -8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -7.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6645   -7.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1485   -7.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1602   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6365   -8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793  -10.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -9.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676   -8.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8478   -9.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5520   -8.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618   -9.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675   -9.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633  -10.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535   -9.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298  -10.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  1 10  2  0
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 17 19  1  0
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 20 21  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 20 28  1  0
 23 28  2  0
 20 29  1  0
 14 25  1  0
  7 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878356

   ---

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: 386.46

Molecular Weight (Monoisotopic): 386.1855

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 1.71

CX LogD: 1.65

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.65

References

1. Hatcher JM, Vatsan PS, Wang E, Jiang J, Gray NS..  (2021)  Development of Highly Potent and Selective Pyrazolopyridine Inhibitor of CDK8/19.,  12  (11.0): [PMID:34795857] [10.1021/acsmedchemlett.1c00300]

Source

Source(1):

• Scientific Literature