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Votoplam (hydrochloride)

CAT: 0804-HY-156650ASize: 1 EachDry Ice: NoHazardous: No
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Description
Votoplam (PTC518) hydrochloride is an HTT gene regulator with an IC50 ≤ 0.1 μM. Votoplam hydrochloride can be used in the research of Huntington's disease[1].
CAS Number
2407851-28-7
Product Name Alternative
PTC518 (hydrochloride)
UNSPSC
12352100
Target
Huntingtin
Related Pathways
Neuronal Signaling
Field of Research
Neurological Disease
Smiles
OC1=C(C2=NN=C3C(N=NN3C4CC(C)(C)NC(C)(C4)C)=C2)C=CC(N5N=CC=N5)=C1.Cl
Molecular Formula
C21H26ClN9O
Molecular Weight
455.94
References & Citations
[1]Sydorenko, et al. Preparation of heterocyclic and heteroaryl compounds for treating Huntington's disease. World Intellectual Property Organization, WO2020005873 A1. 2020-01-02.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Votoplam hydrochloride
CAS Number2407851-28-7
PubChem CID156310425
IUPAC Name2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-2-yl)phenol;hydrochloride
Molecular FormulaC21H26ClN9O
Molecular Weight455.9
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity624
SMILES
CC1(CC(CC(N1)(C)C)N2C3=NN=C(C=C3N=N2)C4=C(C=C(C=C4)N5N=CC=N5)O)C.Cl
InChI
InChI=1S/C21H25N9O.ClH/c1-20(2)11-14(12-21(3,4)27-20)29-19-17(25-28-29)10-16(24-26-19)15-6-5-13(9-18(15)31)30-22-7-8-23-30;/h5-10,14,27,31H,11-12H2,1-4H3;1H
InChIKey
ORXRRLUUTYHCNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Votoplam hydrochloride
CAS: 2407851-28-7
CID: 156310425
Formula: C21H26ClN9O
MW: 455.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass455.1948842
Monoisotopic Mass455.1948842
Topological Polar Surface Area119 Ų
Heavy Atom Count32
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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