General Information of the Compound
Compound ID
CP0413508
Compound Name
(2S)-2-[[4-amino-3-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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Structure
Formula
C28H29N5O5
Molecular Weight
515.57
Canonical SMILES
N[C@@H](CCc1ccc(O)cc1)C(=O)Nc1cc(ccc1N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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InChI
InChI=1S/C28H29N5O5/c29-21-12-8-17(13-24(21)32-27(36)22(30)11-7-16-5-9-19(34)10-6-16)26(35)33-25(28(37)38)14-18-15-31-23-4-2-1-3-20(18)23/h1-6,8-10,12-13,15,22,25,31,34H,7,11,14,29-30H2,(H,32,36)(H,33,35)(H,37,38)/t22-,25-/m0/s1
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InChIKey
LNNUPVVINPNLMQ-DHLKQENFSA-N
Physicochemical Property
logP
2.78
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
183.56
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 118734255
ChEMBL ID
CHEMBL3416688
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 = 38400 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 > 100000 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 = 4400 nM
   TI
   LI
   LO
   TS