General Information of the Compound
Compound ID
CP0307466
Compound Name
(S)-4-(S)-Hydroxy-2-methyl-5-[(S)-2-(3-methyl-butyrylamino)-propionylamino]-6-phenyl-hexanoic acid {(S)-2-methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propyl}-amide
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Structure
Formula
C32H47N5O5
Molecular Weight
581.758
Canonical SMILES
CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccncc1
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InChI
InChI=1S/C32H47N5O5/c1-20(2)16-28(39)35-23(6)31(41)36-26(18-24-10-8-7-9-11-24)27(38)17-22(5)30(40)37-29(21(3)4)32(42)34-19-25-12-14-33-15-13-25/h7-15,20-23,26-27,29,38H,16-19H2,1-6H3,(H,34,42)(H,35,39)(H,36,41)(H,37,40)/t22-,23+,26+,27+,29+/m1/s1
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InChIKey
IIGPIJYBMWRUFJ-RLFQZUIESA-N
Physicochemical Property
logP
2.504
Rotatable Bonds
16
Heavy Atom Count
42
Polar Areas
149.52
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 44318142
ChEMBL ID
CHEMBL84835
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 = 1740 nM
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