2-(3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H-[1,2,3]triazolo[4,5-c]pyridazin-6-yl)-5-(1,3,4-thiadiazol-2-yl)phenol

ID: ALA4877649

PubChem CID: 156699087

Max Phase: Preclinical

Molecular Formula: C21H24N8OS

Molecular Weight: 436.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC(n2nnc3cc(-c4ccc(-c5nncs5)cc4O)nnc32)CC(C)(C)N1

Standard InChI:  InChI=1S/C21H24N8OS/c1-20(2)9-13(10-21(3,4)27-20)29-18-16(24-28-29)8-15(23-25-18)14-6-5-12(7-17(14)30)19-26-22-11-31-19/h5-8,11,13,27,30H,9-10H2,1-4H3

Standard InChI Key:  BSCBHDGQVZTZLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.9684   -5.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6834   -5.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3971   -4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6816   -4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6759   -3.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1152   -5.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6850   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9687   -6.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3973   -6.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3547   -8.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6901   -9.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6269   -9.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3588  -11.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3629  -11.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6462  -11.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4214  -10.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2464  -10.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0675   -9.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8129  -10.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2835  -10.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -9.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3384   -2.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0497   -1.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2565   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0079   -2.7845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 24  1  0
  7 28  2  0
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 30 31  1  0
 31  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877649

   ---

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: 436.55

Molecular Weight (Monoisotopic): 436.1794

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 114.53

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.83

CX Basic pKa: 10.48

CX LogP: 1.06

CX LogD: 0.54

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.02

References

1. Sabnis RW..  (2021)  Novel Substituted Heterocyclic and Heteroaryl Compounds for Treating Huntington's Disease.,  12  (8.0): [PMID:34413943] [10.1021/acsmedchemlett.1c00356]

Source

Source(1):

• Scientific Literature