General Information of the Compound
Compound ID
CP0390063
Compound Name
N-[(1S,2S)-1-[(3R,5S,6R)-6-(cyclohexylmethoxy)-5-methylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide;hydrochloride
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Structure
Formula
C23H35ClF2N2O4
Molecular Weight
476.992
Canonical SMILES
Cl.C[C@@H]1N[C@H](CO[C@H]1OCC1CCCCC1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
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InChI
InChI=1S/C23H34F2N2O4.ClH/c1-14-23(30-12-16-6-4-3-5-7-16)31-13-21(26-14)22(29)20(27-15(2)28)10-17-8-18(24)11-19(25)9-17;/h8-9,11,14,16,20-23,26,29H,3-7,10,12-13H2,1-2H3,(H,27,28);1H/t14-,20-,21+,22-,23+;/m0./s1
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InChIKey
AIVAMFNNYVSLIS-OYRYOUQPSA-N
Physicochemical Property
logP
3.0946
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
79.82
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 137648801
ChEMBL ID
CHEMBL4081363
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 = 99 nM
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