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NB-216

CAT: 0804-HY-11014Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-11014Size:1 Each
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Description
NB-216 is an orally active and brain-penetrant BACE-1 inhibitor (IC50 = 17 nM) . NB-216 has a strong inhibitory effect on cathepsin D (IC50 = 1 nM) and cathepsin E (IC50 = 0.4 nM) . NB-216 can be used for the study of Alzheimer's disease[1].
CAS Number
943924-04-7
UNSPSC
12352005
Target
Beta-secretase; Cathepsin
Related Pathways
Metabolic Enzyme/Protease; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
O=C(N[C@H]([C@H](O)CNC1(C2=CC=CC(C(C)C)=C2)CC1)CC3=CC=CC(OCCCCN4)=C3)C5=CC4=CC(COC)=C5
Molecular Formula
C35H45N3O4
Molecular Weight
571.75
References & Citations
[1]Lerchner A, et al. Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett. 2010 Jan 15;20 (2) :603-7.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BACE1; Cathepsin D; Cathepsin E

Chemical Information

NB-216

a BACE-1 inhibitor; structure in first source

CAS Number943924-04-7
PubChem CID44631842
IUPAC Name(4S)-4-[(1R)-1-hydroxy-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
Molecular FormulaC35H45N3O4
Molecular Weight571.7
XLogP5.2
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity835
SMILES
CC(C)C1=CC(=CC=C1)C2(CC2)NC[C@H]([C@@H]3CC4=CC(=CC=C4)OCCCCNC5=CC(=CC(=C5)C(=O)N3)COC)O
InChI
InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1
InChIKey
GCZHKZTYTMTFGU-JHOUSYSJSA-N
Chemical Structure
2D Structure
2D structure of NB-216
CAS: 943924-04-7
CID: 44631842
Formula: C35H45N3O4
MW: 571.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.7
XLogP35.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass571.34100693
Monoisotopic Mass571.34100693
Topological Polar Surface Area91.9 Ų
Heavy Atom Count42
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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