General Information of the Compound
Compound ID
CP0118634
Compound Name
N-(3-chloro-4-cyanophenyl)-N'-(2,4-diethyl-3-oxo-1,4-benzoxazin-7-yl)-3-methylpentanediamide
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Structure
Formula
C25H27ClN4O4
Molecular Weight
482.968
Canonical SMILES
CCC1Oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O
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InChI
InChI=1S/C25H27ClN4O4/c1-4-21-25(33)30(5-2)20-9-8-18(13-22(20)34-21)29-24(32)11-15(3)10-23(31)28-17-7-6-16(14-27)19(26)12-17/h6-9,12-13,15,21H,4-5,10-11H2,1-3H3,(H,28,31)(H,29,32)
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InChIKey
MXBRMCOSYXPAHD-UHFFFAOYSA-N
Physicochemical Property
logP
4.72908
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
111.53
Hydrogen Bond Donor Count
2
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: 118658525
ChEMBL ID
CHEMBL4225105
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.5 nM