5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-6-(1-(3-methyltetrahydrofuran-3-yl)piperidin-4-yl)-1H-indazole

ID: ALA4745472

PubChem CID: 162502630

Max Phase: Preclinical

Molecular Formula: C21H26ClN5O

Molecular Weight: 399.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5(C)CCOC5)CC4)cc32)cn1

Standard InChI:  InChI=1S/C21H26ClN5O/c1-21(5-8-28-14-21)26-6-3-15(4-7-26)18-10-20-16(9-19(18)22)11-24-27(20)17-12-23-25(2)13-17/h9-13,15H,3-8,14H2,1-2H3

Standard InChI Key:  MZGCDXBWMHYSNH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.9463  -12.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1337  -12.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9654  -13.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6740  -13.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2801  -13.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7807   -9.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7795  -10.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4876  -11.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4858   -9.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1944   -9.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1992  -10.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9792  -10.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4566  -10.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9715   -9.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2402  -11.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7637  -12.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2479  -13.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0237  -12.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0188  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6856  -13.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0728  -11.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3655  -10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6596  -11.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6547  -11.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3620  -12.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0729   -9.4680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.9425  -11.5026    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  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 12 15  1  0
 18 20  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 21  1  0
 24  1  1  0
  6 27  1  0
  1 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745472

   ---

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: 399.93

Molecular Weight (Monoisotopic): 399.1826

AlogP: 3.77

#Rotatable Bonds: 3

Polar Surface Area: 48.11

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 2.78

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.97

References

1. Sabnis RW..  (2021)  Novel N-Heteroaryl Indazole Derivatives as LRRK2 Inhibitors for Treating Parkinson's Disease.,  12  (4.0): [PMID:33859789] [10.1021/acsmedchemlett.1c00146]

Source

Source(1):

• Scientific Literature