2-(6-(1,7-diazaspiro[3.5]nonan-1-yl)thiazolo[4,5-c]pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol

ID: ALA4761459

PubChem CID: 150372350

Max Phase: Preclinical

Molecular Formula: C21H21N7OS

Molecular Weight: 419.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CCC34CCNCC4)nc2nn1

Standard InChI:  InChI=1S/C21H21N7OS/c29-17-9-13(14-11-23-24-12-14)1-2-15(17)16-10-18-19(27-26-16)25-20(30-18)28-8-5-21(28)3-6-22-7-4-21/h1-2,9-12,22,29H,3-8H2,(H,23,24)

Standard InChI Key:  GXZKNIWTWBZQSS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.7178   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3056   -1.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3098   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0202   -2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8426   -7.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2591   -7.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2563   -7.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5477   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8302   -4.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8357   -5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5390   -4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2460   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8533   -4.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.5217   -3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7094   -3.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5495   -8.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8417   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9308   -2.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7242   -2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5133   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9625   -6.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5530   -9.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8925   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1460  -10.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9632  -10.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2146   -9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 21  2  0
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 15 13  1  0
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 18 19  2  0
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 18 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
  1 22  1  0
  9 25  1  0
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 27 28  2  0
 28 29  1  0
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 30 26  2  0
 20 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761459

   ---

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: 419.51

Molecular Weight (Monoisotopic): 419.1528

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 102.85

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.06

CX Basic pKa: 9.96

CX LogP: 1.05

CX LogD: 0.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.67

References

1. Sabnis RW..  (2021)  Novel Substituted Benzothiazole Compounds for Treating Huntington's Disease.,  12  (4.0): [PMID:33859791] [10.1021/acsmedchemlett.1c00148]

Source

Source(1):

• Scientific Literature