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Elenbecestat free base

CAT: 0931-T70800-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70800-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1388149-39-0
Target
Beta-Secretase, Others
Related Pathways
Neuroscience, Others
Bioactivity
Elenbecestat, also known as E2609 is a BACE1 inhibitor. By inhibiting BACE, a key enzyme in the production of Aβ peptides, E2609 decreases the formation of these peptides which can aggregate into toxic oligomers and protofibrils and eventually form amyloid plaques in the brain. Elenbecestat has been shown to reduce Aβ levels in cerebrospinal fluid, was investigated in two global phase 3 studies in early AD.
Smiles
C(F)(F)(F)[C@@H]1[C@@]2([C@](CO1)(N=C(N)SC2)C3=CC(NC(=O)C=4C=NC(C(F)F)=CN4)=CC=C3F)[H]
Molecular Formula
C19H15F6N5O2S
Molecular Weight
491.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(3-((4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethyl)pyrazine-2-carboxamide
CAS Number1388149-39-0
PubChem CID57524928
IUPAC NameN-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
Molecular FormulaC19H15F6N5O2S
Molecular Weight491.4
XLogP2.1
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity773
SMILES
C1[C@@H]2[C@H](OC[C@@]2(N=C(S1)N)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)C(F)(F)F
InChI
InChI=1S/C19H15F6N5O2S/c20-11-2-1-8(29-16(31)13-5-27-12(4-28-13)15(21)22)3-9(11)18-7-32-14(19(23,24)25)10(18)6-33-17(26)30-18/h1-5,10,14-15H,6-7H2,(H2,26,30)(H,29,31)/t10-,14+,18-/m1/s1
InChIKey
ZKKFSFUYHYWFFE-FWVNDXEPSA-N
Chemical Structure
2D Structure
2D structure of N-(3-((4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethyl)pyrazine-2-carboxamide
CAS: 1388149-39-0
CID: 57524928
Formula: C19H15F6N5O2S
MW: 491.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass491.08506488
Monoisotopic Mass491.08506488
Topological Polar Surface Area128 Ų
Heavy Atom Count33
Formal Charge0
Complexity773
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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