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

ID: ALA4875396

PubChem CID: 156310380

Max Phase: Preclinical

Molecular Formula: C23H27N9O2

Molecular Weight: 461.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncnc(-c2ccc(-c3cc4nnn(C5CC(C)(C)NC(C)(C)C5)c4nn3)c(O)c2)n1

Standard InChI:  InChI=1S/C23H27N9O2/c1-22(2)10-14(11-23(3,4)30-22)32-20-17(28-31-32)9-16(27-29-20)15-7-6-13(8-18(15)33)19-24-12-25-21(26-19)34-5/h6-9,12,14,30,33H,10-11H2,1-5H3

Standard InChI Key:  ZNSFSXYSTJPUPK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875396

   ---

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: 461.53

Molecular Weight (Monoisotopic): 461.2288

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 136.65

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.81

CX Basic pKa: 10.48

CX LogP: 0.94

CX LogD: 0.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.84

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