General Information of the Compound
Compound ID
CP0395976
Compound Name
2-Amino-6-(4-dodecanamidobutanamido)heptanedioic Acid
    Show/Hide
Structure
Formula
C23H43N3O6
Molecular Weight
457.612
Canonical SMILES
CCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(O)=O)C(O)=O
    Show/Hide
InChI
InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-12-16-21(28)26-19(23(31)32)14-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
    Show/Hide
InChIKey
FTNNAQVNOZTWGK-UHFFFAOYSA-N
Physicochemical Property
logP
2.9553
Rotatable Bonds
21
Heavy Atom Count
32
Polar Areas
158.82
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
32

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 51350165
SID: 121269520
ChEMBL ID
CHEMBL1689709
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: PT03645, Nucleotide-binding oligomerization domain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.504 nM
   TI
   LI
   LO
   TS