2-(6-((1-cyclopropylpiperidin-4-yl)(methyl)amino)thiazolo[4,5-c]pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol

ID: ALA4759534

PubChem CID: 152449620

Max Phase: Preclinical

Molecular Formula: C23H25N7OS

Molecular Weight: 447.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1nc2nnc(-c3ccc(-c4cn[nH]c4)cc3O)cc2s1)C1CCN(C2CC2)CC1

Standard InChI:  InChI=1S/C23H25N7OS/c1-29(16-6-8-30(9-7-16)17-3-4-17)23-26-22-21(32-23)11-19(27-28-22)18-5-2-14(10-20(18)31)15-12-24-25-13-15/h2,5,10-13,16-17,31H,3-4,6-9H2,1H3,(H,24,25)

Standard InChI Key:  XTEMHHNMZSTESX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   40.7839   -8.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2004   -9.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1976   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4890   -8.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4837   -7.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1918   -6.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7715   -6.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7770   -6.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4803   -5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1873   -6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7946   -5.4831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.4630   -4.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6507   -4.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4908   -9.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7830   -9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8721   -4.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6893   -4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4640   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8731   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6468   -3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2387   -2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6478   -1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2397   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4650   -1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2398   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5318   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4942  -10.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8338  -11.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0873  -11.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9045  -11.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1559  -11.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9038   -8.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
 14  2  2  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6 10  1  0
  9  7  1  0
  7  8  2  0
  8  5  1  0
  4  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 19 24  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 25 23  1  0
 26 25  1  0
 23 26  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 14 27  1  0
  3 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759534

   ---

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: 447.57

Molecular Weight (Monoisotopic): 447.1841

AlogP: 3.91

#Rotatable Bonds: 5

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: 8.41

CX LogP: 2.58

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.20

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