N-methyl-2-[6-(1H-pyrazol-4-yl)-1,2,4-triazin-3-yl]-N-(2,2,6,6-tetramethyl-4-piperidyl)thiazolo[5,4-d]thiazol-5-amine Hydrochloride

ID: ALA4761220

PubChem CID: 162659603

Max Phase: Preclinical

Molecular Formula: C20H26ClN9S2

Molecular Weight: 455.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1nc2sc(-c3ncc(-c4cn[nH]c4)nn3)nc2s1)C1CC(C)(C)NC(C)(C)C1.Cl

Standard InChI:  InChI=1S/C20H25N9S2.ClH/c1-19(2)6-12(7-20(3,4)28-19)29(5)18-25-17-16(31-18)24-15(30-17)14-21-10-13(26-27-14)11-8-22-23-9-11;/h8-10,12,28H,6-7H2,1-5H3,(H,22,23);1H

Standard InChI Key:  COSRENZVSAERRV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.3358  -23.7811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7640  -23.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739  -22.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687  -22.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385  -23.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327  -23.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317  -24.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657  -21.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979  -20.4972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506  -21.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934  -20.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331  -21.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259  -21.7499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737  -21.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616  -20.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -21.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344  -21.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625  -21.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491  -21.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179  -23.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114  -22.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903  -20.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359  -21.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555  -21.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320  -20.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829  -20.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648  -20.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482  -20.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1608  -21.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9245  -21.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838  -20.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950  -20.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  6  5  1  0
  7  6  1  0
  8 12  1  0
 11  9  1  0
  9 10  1  0
 10  8  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 18 21  1  0
 19  3  1  0
  3 20  1  0
 20  6  1  0
  6 21  1  0
 17 22  1  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 25 28  1  0
M  END

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: 455.62

Molecular Weight (Monoisotopic): 455.1674

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 108.40

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: 10.43

CX LogP: 1.83

CX LogD: -0.02

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.46

References

1. Sabnis RW.  (2020)  Novel Heteroaryl Compounds for Treating Huntington's Disease.,  11  (12.0): [PMID:33335647] [10.1021/acsmedchemlett.0c00529]

Source

Source(1):

• Scientific Literature