General Information of the Compound
Compound ID
CP0271716
Compound Name
3-[(4aS,10S,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
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Structure
Formula
C22H21N3O2S
Molecular Weight
391.496
Canonical SMILES
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(ccc1O2)-c1cccc(c1)C#N
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InChI
InChI=1S/C22H21N3O2S/c1-21-8-3-9-26-19(21)22(13-28-20(24)25-22)17-11-16(6-7-18(17)27-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
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InChIKey
BVIMFRJFUFNRFW-BVSLBCMMSA-N
Physicochemical Property
logP
3.81218
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
80.63
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).

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PubChem ID
CID: 118722351
ChEMBL ID
CHEMBL3357670
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 = 140 nM
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