General Information of the Compound
Compound ID
CP0368701
Compound Name
N-(2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl)-5-methylfuran-2-carboxamide
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Structure
Formula
C20H22N4O4
Molecular Weight
382.42
Canonical SMILES
CN1C(N)=NC2(CC(C)(C)Oc3ccc(NC(=O)c4ccc(C)o4)cc23)C1=O
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InChI
InChI=1S/C20H22N4O4/c1-11-5-7-15(27-11)16(25)22-12-6-8-14-13(9-12)20(10-19(2,3)28-14)17(26)24(4)18(21)23-20/h5-9H,10H2,1-4H3,(H2,21,23)(H,22,25)
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InChIKey
YSKSBTBSQASAMG-UHFFFAOYSA-N
Physicochemical Property
logP
2.38342
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
110.16
Hydrogen Bond Donor Count
2
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).

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PubChem ID
CID: 71624580
ChEMBL ID
CHEMBL2349609
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
EC50 = 188 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 230 nM
   TI
   LI
   LO
   TS