General Information of the Compound
Compound ID
CP0368545
Compound Name
(1R,2R)-2-[(4aR,7aR)-2-amino-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-N-[[(1R,2R)-2-methylcyclopropyl]methyl]cyclopropane-1-carboxamide
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Structure
Formula
C19H26N6OS
Molecular Weight
386.525
Canonical SMILES
C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(C[C@H]1CSC(N)=N2)c1ncccn1
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InChI
InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
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InChIKey
UKXLLHCQBVONES-MPDRSUQMSA-N
Physicochemical Property
logP
1.1214
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
96.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 145704719
ChEMBL ID
CHEMBL4643727
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 = 28 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 28.1 nM