General Information of the Compound
Compound ID
CP0506178
Compound Name
5-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-ethyl-2,6-dimethyl-1-methylsulfonyl-3-N-(1-phenylethyl)-4H-pyridine-3,5-dicarboxamide
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Structure
Formula
C33H44N4O5S
Molecular Weight
608.805
Canonical SMILES
CCC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N(C(C)=C1C(=O)NC(C)c1ccccc1)S(C)(=O)=O
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InChI
InChI=1S/C33H44N4O5S/c1-6-27-30(32(39)35-21(2)25-15-11-8-12-16-25)22(3)37(43(5,41)42)23(4)31(27)33(40)36-28(19-24-13-9-7-10-14-24)29(38)20-34-26-17-18-26/h7-16,21,26-29,34,38H,6,17-20H2,1-5H3,(H,35,39)(H,36,40)/t21?,27?,28-,29+/m0/s1
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InChIKey
QHBMSDGVMGLBIY-HCVBKAHASA-N
Physicochemical Property
logP
3.5536
Rotatable Bonds
13
Heavy Atom Count
43
Polar Areas
127.84
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 46907450
ChEMBL ID
CHEMBL1165369
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 = 16200 nM
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