2-methyl-5-[6-(4-piperidyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]indazole-7-carbonitrile Hydrochloride

ID: ALA4777225

PubChem CID: 162643095

Max Phase: Preclinical

Molecular Formula: C18H18ClN7S

Molecular Weight: 363.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cn1cc2cc(-c3nn4cc(C5CCNCC5)nc4s3)cc(C#N)c2n1

Standard InChI:  InChI=1S/C18H17N7S.ClH/c1-24-9-14-7-12(6-13(8-19)16(14)22-24)17-23-25-10-15(21-18(25)26-17)11-2-4-20-5-3-11;/h6-7,9-11,20H,2-5H2,1H3;1H

Standard InChI Key:  WDCKXUKCAUFMKL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   18.5932   -6.4963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.3565   -5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2887   -3.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8455   -4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0801   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1198   -4.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9085   -5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3562   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8442   -3.8706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294   -4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5818   -3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7691   -4.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3935   -4.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8368   -5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6557   -5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1725   -4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6114   -5.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3603   -3.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5413   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8017   -4.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4218   -5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9918   -5.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7240   -5.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6065   -4.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7365   -2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4473   -5.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1141   -2.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  5  3  2  0
  3  4  1  0
  4  2  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 16 19  1  0
 17 21  1  0
 20 18  1  0
 18 19  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 18 25  1  0
 23 26  1  0
 25 27  3  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: 363.45

Molecular Weight (Monoisotopic): 363.1266

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 83.83

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.92

CX LogP: 2.70

CX LogD: 0.26

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.56

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