General Information of the Compound
Compound ID
CP0480663
Compound Name
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-(4-phenylmethoxyphenyl)butanoyl]amino]benzoyl]amino]hexanoate
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Structure
Formula
C31H39N5O5
Molecular Weight
561.683
Canonical SMILES
COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1
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InChI
InChI=1S/C31H39N5O5/c1-40-31(39)27(9-5-6-18-32)35-29(37)23-13-17-25(33)28(19-23)36-30(38)26(34)16-12-21-10-14-24(15-11-21)41-20-22-7-3-2-4-8-22/h2-4,7-8,10-11,13-15,17,19,26-27H,5-6,9,12,16,18,20,32-34H2,1H3,(H,35,37)(H,36,38)/t26-,27-/m0/s1
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InChIKey
OOGZWXQNBBIFCX-SVBPBHIXSA-N
Physicochemical Property
logP
3.1468
Rotatable Bonds
15
Heavy Atom Count
41
Polar Areas
171.79
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 118734173
ChEMBL ID
CHEMBL3416580
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 = 13000 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 = 5700 nM
   TI
   LI
   LO
   TS