General Information of the Compound
Compound ID
CP0493839
Compound Name
3-[(4aS,10R,10aS)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
    Show/Hide
Structure
Formula
C22H21N3O3
Molecular Weight
375.428
Canonical SMILES
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
    Show/Hide
InChI
InChI=1S/C22H21N3O3/c1-21-7-8-26-12-19(21)22(13-27-20(24)25-22)17-10-16(5-6-18(17)28-21)15-4-2-3-14(9-15)11-23/h2-6,9-10,19H,7-8,12-13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
    Show/Hide
InChIKey
LMHJOWPCTJQWER-BVSLBCMMSA-N
Physicochemical Property
logP
2.95308
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
89.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 67950181
ChEMBL ID
CHEMBL3127099
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 = 35 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 300 nM
   TI
   LI
   LO
   TS