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VU6008055

CAT: 0804-HY-176200-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-176200-04Size: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, cross the blood-brain barrier and orally actively M4 positive allosteric modulator with EC50 values of 73.4, 19.5 nM for hM4, rM4, respectively. VU6008055 shows antipsychotic-like activity[1].
CAS Number
2170551-59-2
Product Name Alternative
AF98943
UNSPSC
12352005
Target
MAChR
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
CC1=NN=C(SC2=C3N=CN=C2NCC4=CC=C(C(C)(O)C)C=C4)C3=C1C
Molecular Formula
C20H21N5OS
Molecular Weight
379.48
References & Citations
[1]Engers JL, et al. Discovery of Pre-Clinical Candidate VU6008055/AF98943: A Highly Selective, Orally Bioavailable, and Structurally Distinct Tricyclic M4 Muscarinic Acetylcholine Receptor Positive Allosteric Modulator (PAM) with Robust In Vivo Efficacy. ACS Chem Neurosci. 2025 Jun 4;16 (11) :2141-2162.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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
Loading 3D structure...
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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