General Information of the Compound
Compound ID
CP0302152
Compound Name
2'-amino-2,2,3'-trimethyl-6-phenylspiro[3H-chromene-4,5'-imidazole]-4'-one
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Structure
Formula
C20H21N3O2
Molecular Weight
335.407
Canonical SMILES
CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2ccccc2)C1=O
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InChI
InChI=1S/C20H21N3O2/c1-19(2)12-20(17(24)23(3)18(21)22-20)15-11-14(9-10-16(15)25-19)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H2,21,22)
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InChIKey
QZWZVYCEECVWOE-UHFFFAOYSA-N
Physicochemical Property
logP
2.8967
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
67.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 68321874
ChEMBL ID
CHEMBL2349611
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 = 399 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 455 nM
   TI
   LI
   LO
   TS