5-(1-(6-((R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl)pyrimidin-4-yl)-1H-indazol-6-yl)spiro[2.3]hexane-5-carbonitrile

ID: ALA4553532

PubChem CID: 138550552

Max Phase: Preclinical

Molecular Formula: C25H28N6O

Molecular Weight: 428.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1

Standard InChI:  InChI=1S/C25H28N6O/c1-23(2,32)19-5-8-30(12-19)21-10-22(28-16-27-21)31-20-9-18(4-3-17(20)11-29-31)25(15-26)13-24(14-25)6-7-24/h3-4,9-11,16,19,32H,5-8,12-14H2,1-2H3/t19-/m1/s1

Standard InChI Key:  ZLDGCNVJLNOXNX-LJQANCHMSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   18.8078   -5.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4029   -4.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9319   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9307   -3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6388   -3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6370   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3456   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3504   -3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1304   -3.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6078   -3.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1227   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3862   -4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8412   -5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0976   -5.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8987   -6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4428   -5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1835   -4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2437   -5.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2256   -3.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4364   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0135   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5204   -4.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5808   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3927   -6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5552   -5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8436   -5.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9452   -6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6999   -7.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7429   -6.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5204   -7.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 13  1  0
 17 19  1  0
 20 21  1  0
 21  2  1  0
  2 22  1  0
 22 20  1  0
  5 20  1  0
 23 24  3  0
 20 23  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 19  1  0
 26 29  1  1
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553532

   ---

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: 428.54

Molecular Weight (Monoisotopic): 428.2325

AlogP: 3.75

#Rotatable Bonds: 4

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: 4.81

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -0.63

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