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Lanabecestat camsylate

CAT: 0013-GTR19199066-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199066-01Size:25 mg
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Description
Lanabecestat camsylate is a potent and selective BACE1 inhibitor used in research to investigate Alzheimer's disease pathology. It is applied in both in vitro enzymatic assays and in vivo animal models to study the inhibition of amyloid-beta peptide production.
CAS Number
1522418-41-2
Field of Research
Neuroscience
Smiles
[H][C@@]12CC[C@@] (CS (O) (=O) =O) (C (=O) C1) C2 (C) C.CO[C@H]1CC[C@@]2 (Cc3ccc (cc3[C@@]22N=C (C) C (N) =N2) -c2cncc (c2) C#CC) CC1 |wU:1.0,21.22,18.18, wD:4.4,29.32, c:37, t:33, (-.72, -3.24, ; -.72, -1.7, ; .64, -2.39, ;1.19, -1.22, ; -.29, -.35, ; .12,1.13, ;1.61,1.51, ;2, .02, ;3.11,1.89, ;1.23,3, ; -1.49, -1.2, ; -2.63, -.17, ; -2.17, -2.43, ; -.59,1.17, ; .65,2.08, ; -1.95,1.89, ;21.52,3.01, ;20.75,1.68, ;19.21,1.7, ;18.43, .37, ;16.94, .59, ;16.13,1.72, ;15.23,2.97, ;13.76,2.5, ;12.43,3.28, ;11.09,2.52, ;11.08, .98, ;12.41, .2, ;13.75, .96, ;15.21, .48, ;14.3, -.76, ;15.2, -2.02, ;14.71, -3.48, ;16.66, -1.55, ;17.9, -2.46, ;16.67, -.01, ;9.74, .22, ;8.42,1, ;7.08, .24, ;7.07, -1.3, ;8.4, -2.08, ;9.73, -1.32, ;8.38, -3.62, ;8.37, -5.16, ;8.36, -6.7, ;16.9,3.04, ;18.44,3.03, ) |
Molecular Formula
C36H44N4O5S
Molecular Weight
644.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AZD3293camsylate
CAS Number1522418-41-2
PubChem CID72696794
Molecular FormulaC36H44N4O5S
Molecular Weight644.8
Topological Polar Surface Area153
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count46
Formal Charge0
Complexity1230
SMILES
CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2.CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C
InChI
InChI=1S/C26H28N4O.C10H16O4S/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30);7H,3-6H2,1-2H3,(H,12,13,14)/t22?,25?,26-;7-,10-/m01/s1
InChIKey
PEOILZBROWEGCC-DHGHVBCZSA-N
Chemical Structure
2D Structure
2D structure of AZD3293camsylate
CAS: 1522418-41-2
CID: 72696794
Formula: C36H44N4O5S
MW: 644.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass644.30324169
Monoisotopic Mass644.30324169
Topological Polar Surface Area153 Ų
Heavy Atom Count46
Formal Charge0
Complexity1230
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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