General Information of the Compound
Compound ID
CP0459431
Compound Name
5-butyl-2-hexylphenanthridin-6-one
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Structure
Formula
C23H29NO
Molecular Weight
335.491
Canonical SMILES
CCCCCCc1ccc2n(CCCC)c(=O)c3ccccc3c2c1
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InChI
InChI=1S/C23H29NO/c1-3-5-7-8-11-18-14-15-22-21(17-18)19-12-9-10-13-20(19)23(25)24(22)16-6-4-2/h9-10,12-15,17H,3-8,11,16H2,1-2H3
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InChIKey
FQHADSJCOQHCSU-UHFFFAOYSA-N
Physicochemical Property
logP
6.0776
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 71082496
ChEMBL ID
CHEMBL3259997
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: PT02658, Nuclear receptor ROR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10300 nM
   TI
   LI
   LO
   TS
Protein ID: PT03033, Nuclear receptor ROR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11300 nM
   TI
   LI
   LO
   TS
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13000 nM
   TI
   LI
   LO
   TS