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VU6016235

CAT: 0013-GTR19239624-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239624-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VU6016235 is a selective, orally bioavailable positive allosteric modulator of the M4 muscarinic acetylcholine receptor with a unique tricyclic structure. It is a valuable research tool for investigating M4 receptor function in neuropsychiatric disorders, with utility demonstrated in both in vitro assays and in vivo preclinical models.
CAS Number
2344787-70-6
Field of Research
Neuroscience
Smiles
OC (C1=CC=C (C=C1) CNC2=NC=CC3=C2SC4=NC (=NC (=C43) C) C) (C) C
Molecular Formula
C21H22N4OS
Molecular Weight
378.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4-[[(3,5-Dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]phenyl]propan-2-ol
CAS Number2344787-70-6
PubChem CID138676956
IUPAC Name2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]phenyl]propan-2-ol
Molecular FormulaC21H22N4OS
Molecular Weight378.5
XLogP4.1
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity510
SMILES
CC1=C2C3=C(C(=NC=C3)NCC4=CC=C(C=C4)C(C)(C)O)SC2=NC(=N1)C
InChI
InChI=1S/C21H22N4OS/c1-12-17-16-9-10-22-19(18(16)27-20(17)25-13(2)24-12)23-11-14-5-7-15(8-6-14)21(3,4)26/h5-10,26H,11H2,1-4H3,(H,22,23)
InChIKey
MXRJZJHIQJNATE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[(3,5-Dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]phenyl]propan-2-ol
CAS: 2344787-70-6
CID: 138676956
Formula: C21H22N4OS
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass378.15143251
Monoisotopic Mass378.15143251
Topological Polar Surface Area99.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity510
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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