2-(3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H-[1,2,3]triazolo[4,5-c]pyridazin-6-yl)-5-(thiazol-2-yl)phenol

ID: ALA4877699

PubChem CID: 156699201

Max Phase: Preclinical

Molecular Formula: C22H25N7OS

Molecular Weight: 435.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC(n2nnc3cc(-c4ccc(-c5nccs5)cc4O)nnc32)CC(C)(C)N1

Standard InChI:  InChI=1S/C22H25N7OS/c1-21(2)11-14(12-22(3,4)27-21)29-19-17(25-28-29)10-16(24-26-19)15-6-5-13(9-18(15)30)20-23-7-8-31-20/h5-10,14,27,30H,11-12H2,1-4H3

Standard InChI Key:  DXNAKRLUCGVJEU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.0583   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4899   -5.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4871   -4.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7715   -3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7659   -3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2052   -5.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751   -6.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586   -6.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4903   -7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873   -6.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0617   -7.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446   -8.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7800   -8.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169   -8.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4488  -11.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7362  -11.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -9.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115   -9.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3365   -9.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1575   -9.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029  -10.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736  -10.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9624   -9.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4284   -2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1689   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3465   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0978   -2.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  3  9  1  0
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 17 24  1  0
  7 28  2  0
 28 29  1  0
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 30 31  1  0
 31  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877699

   ---

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: 435.56

Molecular Weight (Monoisotopic): 435.1841

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 101.64

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.89

CX Basic pKa: 10.48

CX LogP: 1.93

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.11

References

1. Sabnis RW..  (2021)  Novel Substituted Heterocyclic and Heteroaryl Compounds for Treating Huntington's Disease.,  12  (8.0): [PMID:34413943] [10.1021/acsmedchemlett.1c00356]

Source

Source(1):

• Scientific Literature