General Information of the Compound
Compound ID
CP0446943
Compound Name
4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoic acid
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Structure
Formula
C17H19N3O3
Molecular Weight
313.357
Canonical SMILES
N[C@@H](CCc1ccccc1)C(=O)Nc1cc(ccc1N)C(O)=O
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InChI
InChI=1S/C17H19N3O3/c18-13-9-7-12(17(22)23)10-15(13)20-16(21)14(19)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,14H,6,8,18-19H2,(H,20,21)(H,22,23)/t14-/m0/s1
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InChIKey
WIMZOEBIGFNYPP-AWEZNQCLSA-N
Physicochemical Property
logP
1.8656
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
118.44
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 71817966
ChEMBL ID
CHEMBL2420387
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 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS