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VU0486846

CAT: 0013-GTR19263501-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263501-01Size:50 mg
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Description
VU0486846 is an orally active positive allosteric modulator (PAM) that selectively targets the muscarinic acetylcholine receptor M1.
CAS Number
1788055-11-7
Field of Research
Neuroscience
Smiles
C (N1C=2C (O[C@@H] (C (N[C@@H]3[C@@H] (O) CCCC3) =O) C1) =CC=CC2) C4=CC=C (C=C4) N5C=CC=N5
Molecular Formula
C25H28N4O3
Molecular Weight
432.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

VU0486846

M1 (muscarinic acetylcholine receptor subtype 1) positive allosteric modulator

CAS Number1788055-11-7
PubChem CID118124117
IUPAC Name(2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
Molecular FormulaC25H28N4O3
Molecular Weight432.5
XLogP3.3
Topological Polar Surface Area79.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity626
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)[C@H]2CN(C3=CC=CC=C3O2)CC4=CC=C(C=C4)N5C=CC=N5)O
InChI
InChI=1S/C25H28N4O3/c30-22-8-3-1-6-20(22)27-25(31)24-17-28(21-7-2-4-9-23(21)32-24)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h2,4-5,7,9-15,20,22,24,30H,1,3,6,8,16-17H2,(H,27,31)/t20-,22-,24+/m0/s1
InChIKey
LZCHTDQRMCSDSE-ODGPQVTHSA-N
Chemical Structure
2D Structure
2D structure of VU0486846
CAS: 1788055-11-7
CID: 118124117
Formula: C25H28N4O3
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass432.21614077
Monoisotopic Mass432.21614077
Topological Polar Surface Area79.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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