8-(3-chloro-5-(1-methyl-1H-indazol-5-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4877883

PubChem CID: 156445498

Max Phase: Preclinical

Molecular Formula: C22H22ClN7O

Molecular Weight: 435.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ncc2cc(-c3cnc4[nH]nc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21

Standard InChI:  InChI=1S/C22H22ClN7O/c1-29-16-3-2-13(10-14(16)11-26-29)15-12-25-20-17(19(23)27-28-20)18(15)30-8-5-22(6-9-30)4-7-24-21(22)31/h2-3,10-12H,4-9H2,1H3,(H,24,31)(H,25,27,28)

Standard InChI Key:  YLJSAFSDGFNKAC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.3629  -11.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1165  -12.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2994  -12.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0406  -11.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6961  -11.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9847  -11.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9758  -10.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6783   -9.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897  -10.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3986  -10.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1360  -11.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630   -7.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3719   -8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6694   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -8.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491   -7.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -7.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6268   -8.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1402   -7.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1531   -8.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -10.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867   -9.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0603   -8.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8415   -8.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5440   -8.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555   -8.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2644   -9.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619  -10.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504   -9.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309  -10.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4119   -9.5609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 21 29  1  0
 24 29  2  0
 21 30  1  0
 15 26  1  0
 20 31  1  0
  8 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877883

   ---

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: 435.92

Molecular Weight (Monoisotopic): 435.1574

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 91.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 1.59

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.89

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