General Information of the Compound
Compound ID
CP0491085
Compound Name
dihexan-3-yl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
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Synonyms
CHEMBL523053
Dihexan-3-yl 5-(hydroxymethyl)isophthalate
SCHEMBL13625642
dihexan-3-yl 5-(hydroxymethyl)isophthalate
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Structure
Formula
C21H32O5
Molecular Weight
364.482
Canonical SMILES
CCCC(CC)OC(=O)c1cc(CO)cc(c1)C(=O)OC(CC)CCC
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InChI
InChI=1S/C21H32O5/c1-5-9-18(7-3)25-20(23)16-11-15(14-22)12-17(13-16)21(24)26-19(8-4)10-6-2/h11-13,18-19,22H,5-10,14H2,1-4H3
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InChIKey
ONMFJTSDBZIFTK-UHFFFAOYSA-N
Physicochemical Property
logP
4.6499
Rotatable Bonds
11
Heavy Atom Count
26
Polar Areas
72.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 44186618
SID: 85182036
ChEMBL ID
CHEMBL523053
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: PT00858, Protein kinase C alpha type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 661 nM
   TI
   LI
   LO
   TS
Protein ID: PT01364, Protein kinase C delta type
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 915 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dihexan-3-yl 5-(hydroxymethyl)isophthalate )
Drug Name Dihexan-3-yl 5-(hydroxymethyl)isophthalate
Target(s)
PKC-delta messenger RNA (PRKCD mRNA)
Inhibitor
Protein kinase C alpha (PRKCA)
Inhibitor