General Information of the Compound
Compound ID
CP0476099
Compound Name
N-[(4S,8E)-4-[(1R)-2-(benzylamino)-1-hydroxyethyl]-2,13-dioxo-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraen-16-yl]-N-methylmethanesulfonamide
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Structure
Formula
C26H34N4O6S
Molecular Weight
530.647
Canonical SMILES
CN(c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1ccccc1)S(C)(=O)=O
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InChI
InChI=1S/C26H34N4O6S/c1-30(37(2,34)35)22-14-20-13-21(15-22)26(33)29-23(18-36-12-8-4-7-11-28-25(20)32)24(31)17-27-16-19-9-5-3-6-10-19/h3-6,8-10,13-15,23-24,27,31H,7,11-12,16-18H2,1-2H3,(H,28,32)(H,29,33)/b8-4+/t23-,24+/m0/s1
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InChIKey
LQKKTFJDANLOQB-KLBHNDCMSA-N
Physicochemical Property
logP
1.0378
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
137.07
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 70686192
ChEMBL ID
CHEMBL2047032
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 = 560 nM
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