1-(1-(bicyclo[1.1.1]pentan-1-yl)-1H-pyrazol-4-yl)-5-chloro-6-(1-(3-methyloxetan-3-yl)piperidin-4-yl)-1H-indazole

ID: ALA4764691

PubChem CID: 153575309

Max Phase: Preclinical

Molecular Formula: C24H28ClN5O

Molecular Weight: 437.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(N2CCC(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC1

Standard InChI:  InChI=1S/C24H28ClN5O/c1-23(14-31-15-23)28-4-2-17(3-5-28)20-7-22-18(6-21(20)25)11-27-30(22)19-12-26-29(13-19)24-8-16(9-24)10-24/h6-7,11-13,16-17H,2-5,8-10,14-15H2,1H3

Standard InChI Key:  QTCZGGNAWDYGIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.0756  -11.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2753  -11.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7527  -11.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676  -10.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363  -12.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3198  -13.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3149  -12.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817  -14.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689  -11.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616  -11.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509  -12.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581  -13.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702  -12.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430  -13.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546  -12.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395  -13.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279  -13.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690  -10.2852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2387  -12.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1115  -14.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135  -14.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7795  -13.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118  -14.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  7 10  1  0
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 16 21  1  0
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 19 20  1  0
 20 21  1  0
  2 16  1  0
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 24 25  1  0
 25 22  1  0
 19 22  1  0
  1 26  1  0
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 15 28  1  0
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 29 30  1  0
 30 15  1  0
 15 31  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764691

   ---

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: 437.98

Molecular Weight (Monoisotopic): 437.1982

AlogP: 4.35

#Rotatable Bonds: 4

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: 6.74

CX LogP: 3.37

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.64

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