General Information of the Compound
Compound ID
CP0400684
Compound Name
4-amino-3-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoic acid
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Structure
Formula
C23H23N3O4
Molecular Weight
405.454
Canonical SMILES
N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1cc(ccc1N)C(O)=O
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InChI
InChI=1S/C23H23N3O4/c24-19-11-8-17(23(28)29)13-21(19)26-22(27)20(25)12-15-6-9-18(10-7-15)30-14-16-4-2-1-3-5-16/h1-11,13,20H,12,14,24-25H2,(H,26,27)(H,28,29)/t20-/m0/s1
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InChIKey
HUWIKBMCDIUCPZ-FQEVSTJZSA-N
Physicochemical Property
logP
3.0545
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
127.67
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 118734159
ChEMBL ID
CHEMBL3416565
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: 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