N-methyl-N-(4-piperidyl)-2-[7-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]thiazolo[5,4-d]thiazol-5-amine Hydrochloride

ID: ALA4778330

PubChem CID: 156310675

Max Phase: Preclinical

Molecular Formula: C20H21ClN8S2

Molecular Weight: 436.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1nc2sc(-c3cnc(-c4cn[nH]c4)c4[nH]ccc34)nc2s1)C1CCNCC1.Cl

Standard InChI:  InChI=1S/C20H20N8S2.ClH/c1-28(12-2-5-21-6-3-12)20-27-19-18(30-20)26-17(29-19)14-10-23-15(11-8-24-25-9-11)16-13(14)4-7-22-16;/h4,7-10,12,21-22H,2-3,5-6H2,1H3,(H,24,25);1H

Standard InChI Key:  FYNDIWAYYSEWAB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   22.4150  -23.8141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8874  -22.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1462  -23.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7792  -21.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7113  -20.3403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2641  -21.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5069  -20.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5466  -21.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3394  -21.5931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7872  -20.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751  -20.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6075  -20.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4479  -21.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760  -21.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2626  -21.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3314  -23.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5249  -22.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2455  -20.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7964  -20.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9783  -20.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8690  -21.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0497  -21.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8380  -22.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5265  -22.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1636  -22.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0617  -20.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5743  -21.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3380  -21.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2973  -20.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5085  -20.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0037  -20.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
  6 13  1  0
 14 13  1  0
 14 15  1  0
 14 17  1  0
 15  2  1  0
  2 16  1  0
 16  3  1  0
  3 17  1  0
 12 22  2  0
 21 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 18 26  1  0
 13 31  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: 436.57

Molecular Weight (Monoisotopic): 436.1252

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 98.41

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 9.97

CX LogP: 2.78

CX LogD: 0.41

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.00

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