General Information of the Compound
Compound ID
CP0476829
Compound Name
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]benzoyl]amino]hexanoic acid
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Structure
Formula
C22H29N5O5
Molecular Weight
443.504
Canonical SMILES
NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(O)=O
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InChI
InChI=1S/C22H29N5O5/c23-10-2-1-3-18(22(31)32)26-20(29)14-6-9-16(24)19(12-14)27-21(30)17(25)11-13-4-7-15(28)8-5-13/h4-9,12,17-18,28H,1-3,10-11,23-25H2,(H,26,29)(H,27,30)(H,31,32)/t17-,18-/m0/s1
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InChIKey
KUDYVACFLZITJM-ROUUACIJSA-N
Physicochemical Property
logP
0.7949
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
193.79
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 118734171
ChEMBL ID
CHEMBL3416578
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: 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 = 4500 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 = 4800 nM
   TI
   LI
   LO
   TS