General Information of the Compound
Compound ID
CP0547934
Compound Name
2-[[(2S)-butan-2-yl]amino]-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-6-methylsulfonylpyridine-4-carboxamide;hydrochloride
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Structure
Formula
C24H35ClN4O4S
Molecular Weight
511.088
Canonical SMILES
Cl.CC[C@H](C)Nc1cc(cc(n1)S(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H]1CCCN1
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InChI
InChI=1S/C24H34N4O4S.ClH/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19;/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30);1H/t16-,19+,20-,23+;/m0./s1
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InChIKey
GBLRRACOKGGFKV-KFRMPOMZSA-N
Physicochemical Property
logP
2.5713
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
120.42
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 137634151
ChEMBL ID
CHEMBL4066837
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 = 5 nM
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