General Information of the Compound
Compound ID
CP0572029
Compound Name
N-[(1R,2R)-2-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]cyclopropyl]pentanamide
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Structure
Formula
C14H23N3O2S
Molecular Weight
297.424
Canonical SMILES
CCCCC(=O)N[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
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InChI
InChI=1S/C14H23N3O2S/c1-2-3-4-12(18)16-11-5-10(11)14-8-19-6-9(14)7-20-13(15)17-14/h9-11H,2-8H2,1H3,(H2,15,17)(H,16,18)/t9-,10+,11+,14-/m0/s1
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InChIKey
OSYFHIQBMUKDPZ-OXIWPEFWSA-N
Physicochemical Property
logP
1.128
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
76.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 156020065
ChEMBL ID
CHEMBL4648644
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS