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VU6008055

CAT: 0013-GTR19263267-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263267-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VU6008055 is a potent, selective, orally bioavailable M4 positive allosteric modulator that can cross the blood-brain barrier. It exhibits EC50 values of 73.4 nM for hM4 and 19.5 nM for rM4, and it demonstrates antipsychotic-like activity.
CAS Number
2170551-59-2
Field of Research
Neuroscience
Smiles
OC (C1=CC=C (C=C1) CNC2=NC=NC3=C2SC4=NN=C (C (=C43) C) C) (C) C
Molecular Formula
C20H21N5OS
Molecular Weight
379.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4-[[(12,13-Dimethyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CAS Number2170551-59-2
PubChem CID132254659
IUPAC Name2-[4-[[(12,13-dimethyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
Molecular FormulaC20H21N5OS
Molecular Weight379.5
XLogP3.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity513
SMILES
CC1=C(N=NC2=C1C3=C(S2)C(=NC=N3)NCC4=CC=C(C=C4)C(C)(C)O)C
InChI
InChI=1S/C20H21N5OS/c1-11-12(2)24-25-19-15(11)16-17(27-19)18(23-10-22-16)21-9-13-5-7-14(8-6-13)20(3,4)26/h5-8,10,26H,9H2,1-4H3,(H,21,22,23)
InChIKey
ZWNZWHFKGJDMCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[(12,13-Dimethyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CAS: 2170551-59-2
CID: 132254659
Formula: C20H21N5OS
MW: 379.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass379.14668148
Monoisotopic Mass379.14668148
Topological Polar Surface Area112 Ų
Heavy Atom Count27
Formal Charge0
Complexity513
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T210756-01VU6008055

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