General Information of the Compound
Compound ID
CP0526723
Compound Name
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)hexanediamide
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Structure
Formula
C27H26N4O2
Molecular Weight
438.531
Canonical SMILES
CCn1c2ccccc2c2cc(NC(=O)CCCCC(=O)Nc3ccc(cc3)C#N)ccc12
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InChI
InChI=1S/C27H26N4O2/c1-2-31-24-8-4-3-7-22(24)23-17-21(15-16-25(23)31)30-27(33)10-6-5-9-26(32)29-20-13-11-19(18-28)12-14-20/h3-4,7-8,11-17H,2,5-6,9-10H2,1H3,(H,29,32)(H,30,33)
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InChIKey
WUKNQQGJECYIRR-UHFFFAOYSA-N
Physicochemical Property
logP
5.82368
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
86.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 86729729
ChEMBL ID
CHEMBL4228551
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 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 140 nM