General Information of the Compound
Compound ID
CP0396099
Compound Name
diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
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Structure
Formula
C25H35N3O7
Molecular Weight
489.569
Canonical SMILES
CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)\C=C\c1ccccc1)C(C)C)C(=O)OCC
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InChI
InChI=1S/C25H35N3O7/c1-5-34-22(31)15-13-19(25(33)35-6-2)27-24(32)23(17(3)4)28-21(30)16-26-20(29)14-12-18-10-8-7-9-11-18/h7-12,14,17,19,23H,5-6,13,15-16H2,1-4H3,(H,26,29)(H,27,32)(H,28,30)/b14-12+/t19-,23+/m1/s1
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InChIKey
HAPPAXKASUQTMB-ITUHNFCISA-N
Physicochemical Property
logP
1.348
Rotatable Bonds
14
Heavy Atom Count
35
Polar Areas
139.9
Hydrogen Bond Donor Count
3
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: 137635387
ChEMBL ID
CHEMBL4059862
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: PT03970, Nucleotide-binding oligomerization domain-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
EC50 = 223 nM
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