General Information of the Compound
Compound ID
CP0481974
Compound Name
[(2R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4,4-diphenylbutyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
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Structure
Formula
C35H40N3O4P
Molecular Weight
597.696
Canonical SMILES
N[C@@H](CCc1ccccc1)P(O)(=O)C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32-,33+/m0/s1
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InChIKey
FDAGDZVCWKCEEX-FLPLPDKSSA-N
Physicochemical Property
logP
5.2256
Rotatable Bonds
15
Heavy Atom Count
43
Polar Areas
135.51
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
43

"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: 137653412
ChEMBL ID
CHEMBL4096799
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
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  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 = 1922 nM
   TI
   LI
   LO
   TS
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000970 HEK293S GnTI- Homo sapiens (Human)  1
1
IC50 = 221 nM
   TI
   LI
   LO
   TS