General Information of the Compound
Compound ID
CP0374792
Compound Name
N-[[4-[[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dimethylpropyl]amino]phenyl]methyl]adamantane-1-carboxamide
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Structure
Formula
C31H51N2O4P
Molecular Weight
546.733
Canonical SMILES
CC(C)COP(=O)(OCC(C)C)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C
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InChI
InChI=1S/C31H51N2O4P/c1-21(2)19-36-38(35,37-20-22(3)4)29(30(5,6)7)33-27-10-8-23(9-11-27)18-32-28(34)31-15-24-12-25(16-31)14-26(13-24)17-31/h8-11,21-22,24-26,29,33H,12-20H2,1-7H3,(H,32,34)
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InChIKey
QTBGYLBXNGNKTO-UHFFFAOYSA-N
Physicochemical Property
logP
7.8416
Rotatable Bonds
12
Heavy Atom Count
38
Polar Areas
76.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 50916714
SID: 113033048
ChEMBL ID
CHEMBL3628774
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 = 16 nM
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