General Information of the Compound
Compound ID
CP0458421
Compound Name
N-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-N'-(oxan-2-yloxy)oxamide
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Structure
Formula
C25H34N4O5
Molecular Weight
470.57
Canonical SMILES
O=C(NCc1ccc(NC(=O)C(=O)NOC2CCCCO2)cc1)NC12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C25H34N4O5/c30-22(23(31)29-34-21-3-1-2-8-33-21)27-20-6-4-16(5-7-20)15-26-24(32)28-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-7,17-19,21H,1-3,8-15H2,(H,27,30)(H,29,31)(H2,26,28,32)
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InChIKey
QAGIMPKIQOQUOC-UHFFFAOYSA-N
Physicochemical Property
logP
2.9675
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
117.79
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 76331956
ChEMBL ID
CHEMBL3103822
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 19 nM
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