General Information of the Compound
Compound ID
CP0445952
Compound Name
methyl (2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-5-(diaminomethylideneamino)pentanoate
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Structure
Formula
C24H33N7O4
Molecular Weight
483.573
Canonical SMILES
COC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1
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InChI
InChI=1S/C24H33N7O4/c1-35-23(34)20(8-5-13-29-24(27)28)31-21(32)16-10-12-19(18(26)14-16)30-22(33)17(25)11-9-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17,20H,5,8-9,11,13,25-26H2,1H3,(H,30,33)(H,31,32)(H4,27,28,29)/t17-,20-/m0/s1
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InChIKey
RGOOEDGHYNFQAW-PXNSSMCTSA-N
Physicochemical Property
logP
0.70207
Rotatable Bonds
12
Heavy Atom Count
35
Polar Areas
198.44
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 118734280
ChEMBL ID
CHEMBL3416713
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 = 12000 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 = 11800 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 = 4700 nM
   TI
   LI
   LO
   TS