General Information of the Compound
Compound ID
CP0414329
Compound Name
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]hexanoate
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Structure
Formula
C24H33N5O5
Molecular Weight
471.558
Canonical SMILES
COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
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InChI
InChI=1S/C24H33N5O5/c1-34-24(33)20(4-2-3-13-25)28-22(31)16-8-12-18(26)21(14-16)29-23(32)19(27)11-7-15-5-9-17(30)10-6-15/h5-6,8-10,12,14,19-20,30H,2-4,7,11,13,25-27H2,1H3,(H,28,31)(H,29,32)/t19-,20-/m0/s1
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InChIKey
MRRGURMAMRJVTJ-PMACEKPBSA-N
Physicochemical Property
logP
1.2734
Rotatable Bonds
12
Heavy Atom Count
34
Polar Areas
182.79
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
8
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: 118734172
ChEMBL ID
CHEMBL3416579
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: PT04212, Endoplasmic reticulum aminopeptidase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 4800 nM
   TI
   LI
   LO
   TS
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 10700 nM
   TI
   LI
   LO
   TS