lanabecestat   Click here for help

GtoPdb Ligand ID: 7789

Synonyms: AZD 3293 | AZD-3293 | LY3314814
Compound class: Synthetic organic
Comment: Lanabecestat (AZD3293) is an oral, potent and selective small molecule inhibitor of BACE1 being developed by AstraZeneca and Eli Lilly [4] . It is now proceeding to Phase III trials [3]. Note our initial chemical assignment was based on the crystallisation data in US20140031379 [2] but the name is now attached to two CIDs, the one designated in this entry with correct stereoisomer and the flat form as PubChem CID 57404290
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 72.86
Molecular weight 412.23
XLogP 4.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC#Cc1cncc(c1)c1ccc2c(c1)C1(N=C(C(=N1)C)N)C1(C2)CCC(CC1)OC
Isomeric SMILES CC#Cc1cncc(c1)c1ccc2c(c1)[C@]1(N=C(C(=N1)C)N)C1(C2)CCC(CC1)OC
InChI InChI=1S/C26H28N4O/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/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1
InChI Key WKDNQONLGXOZRG-BOPKNSRXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methoxy-5'-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro(cyclohexane-1,2'-inden-1',2'-imidazol)-4'-amine
International Nonproprietary Names Click here for help
INN number INN
10530 lanabecestat
Synonyms Click here for help
AZD 3293 | AZD-3293 | LY3314814
Database Links Click here for help
GtoPdb PubChem SID 223366120
PubChem CID 67979346
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Wikipedia AZD3293