5-(1-(6-(6-hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl)-1H-indazol-6-yl)spiro[2.3]hexane-5-carbonitrile

ID: ALA4559776

PubChem CID: 155557829

Max Phase: Preclinical

Molecular Formula: C25H26N6O

Molecular Weight: 426.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(O)CC2(CN(c3cc(-n4ncc5ccc(C6(C#N)CC7(CC7)C6)cc54)ncn3)C2)C1

Standard InChI:  InChI=1S/C25H26N6O/c1-22(32)9-24(10-22)14-30(15-24)20-7-21(28-16-27-20)31-19-6-18(3-2-17(19)8-29-31)25(13-26)11-23(12-25)4-5-23/h2-3,6-8,16,32H,4-5,9-12,14-15H2,1H3

Standard InChI Key:  OVNSXRHYOAETQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 38  0  0  0  0  0  0  0  0999 V2000
   15.8726  -14.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2809  -15.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5851  -14.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7477  -14.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559  -15.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4601  -13.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083  -13.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249  -13.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995  -13.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526  -11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514  -12.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9663  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9645  -10.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798  -11.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847  -12.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4721  -12.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541  -11.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643  -10.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396  -12.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429  -12.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254  -13.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207  -11.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019  -10.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7303  -13.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1800  -13.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390  -14.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477  -14.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7970  -13.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352  -13.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6024  -14.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0581  -14.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2900  -13.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  6  4  1  0
  8  7  1  0
  9  8  1  0
  7  9  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 19 20  1  0
 20  8  1  0
  8 21  1  0
 21 19  1  0
 11 19  1  0
 19 22  1  0
 22 23  3  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 16 24  1  0
 30 31  1  0
 31  4  1  0
  4 32  1  0
 32 30  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559776

   ---

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: 426.52

Molecular Weight (Monoisotopic): 426.2168

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 90.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.80

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -0.57

References

1. Abdel-Magid AF..  (2019)  LRRK2 Kinase Inhibitors as Possible Therapy for Parkinson's Disease and Other Neurodegenerative Disorders.,  10  (6): [PMID:31223436] [10.1021/acsmedchemlett.9b00216]

Source

Source(1):

• Scientific Literature