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VMAT2-IN-I HCl

CAT: 0013-GTR19200179-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200179-01Size:25 mg
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Description
VMAT2-IN-I HCl is a potent and selective small molecule inhibitor of vesicular monoamine transporter 2 (VMAT2), exhibiting approximately 15-fold higher binding affinity compared to the reference compound GZ-793A. This inhibitor is a valuable pharmacological tool for investigating monoamine storage and release mechanisms in both in vitro and in vivo models of neuropharmacology and substance use disorders.
CAS Number
1436695-49-6
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C ([C@H] (CO) O) N1[C@H] (CCC2=CC=C (OC (F) F) C=C2) CC[C@@H]1CCC3=CC=C (OC (F) F) C=C3.Cl
Molecular Formula
C25H32ClF4NO4
Molecular Weight
521.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

VMAT2-IN-I HCl
CAS Number1436695-49-6
PubChem CID72188656
IUPAC Name(2R)-3-[(2S,5R)-2,5-bis[2-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
Molecular FormulaC25H32ClF4NO4
Molecular Weight522.0
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity515
SMILES
C1C[C@H](N([C@H]1CCC2=CC=C(C=C2)OC(F)F)C[C@H](CO)O)CCC3=CC=C(C=C3)OC(F)F.Cl
InChI
InChI=1S/C25H31F4NO4.ClH/c26-24(27)33-22-11-3-17(4-12-22)1-7-19-9-10-20(30(19)15-21(32)16-31)8-2-18-5-13-23(14-6-18)34-25(28)29;/h3-6,11-14,19-21,24-25,31-32H,1-2,7-10,15-16H2;1H/t19-,20+,21-;/m1./s1
InChIKey
IUOHFZVLXJSQCL-SXWPHCFWSA-N
Chemical Structure
2D Structure
2D structure of VMAT2-IN-I HCl
CAS: 1436695-49-6
CID: 72188656
Formula: C25H32ClF4NO4
MW: 522.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass521.1955988
Monoisotopic Mass521.1955988
Topological Polar Surface Area62.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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