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BChE-IN-9

CAT: 0013-GTR19186034-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186034-02Size:50 mg
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Description
BChE-IN-9 is a potent small molecule inhibitor of butyrylcholinesterase (BChE) with a Ki value of 0.21 μM. This hybrid compound, derived from azepano-11-deoxo-glycyrrhetol, is a valuable research tool for studying BChE's role in neurological conditions such as Alzheimer's disease in both in vitro and in vivo experimental models.
CAS Number
2468035-31-4
Field of Research
Neuroscience, Signal Transduction
Smiles
C[C@]12[C@@]3 (C) C ([C@]4 ([C@@] (C) (CC3) CC[C@@] (CO) (C) C4) [H]) =CC[C@@]1 ([C@]5 (C) [C@@] (CC2) (C (C) (C) NCCC5) [H]) [H]
Molecular Formula
C30H51NO
Molecular Weight
441.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BChE-IN-9
CAS Number2468035-31-4
PubChem CID155813875
IUPAC Name[(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]methanol
Molecular FormulaC30H51NO
Molecular Weight441.7
XLogP7
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity801
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CCCNC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO
InChI
InChI=1S/C30H51NO/c1-25(2)23-11-13-30(7)24(28(23,5)12-8-18-31-25)10-9-21-22-19-26(3,20-32)14-15-27(22,4)16-17-29(21,30)6/h9,22-24,31-32H,8,10-20H2,1-7H3/t22-,23-,24+,26-,27+,28-,29+,30+/m0/s1
InChIKey
HFULOZRUEGOFNH-DWJKITPBSA-N
Chemical Structure
2D Structure
2D structure of BChE-IN-9
CAS: 2468035-31-4
CID: 155813875
Formula: C30H51NO
MW: 441.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.7
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass441.397065250
Monoisotopic Mass441.397065250
Topological Polar Surface Area32.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity801
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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