Details of the Drug

General Information of Drug (ID: DM8TBQ9)

Drug Name

Dihexan-3-yl 5-(hydroxymethyl)isophthalate

Synonyms

CHEMBL523053; dihexan-3-yl 5-(hydroxymethyl)isophthalate; SCHEMBL13625642

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

364.5

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H32O5
IUPAC Name: dihexan-3-yl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
Canonical SMILES: CCCC(CC)OC(=O)C1=CC(=CC(=C1)CO)C(=O)OC(CC)CCC
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
InChIKey: ONMFJTSDBZIFTK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PKC-delta messenger RNA (PRKCD mRNA)	TT7A1BO	KPCD_HUMAN	Inhibitor	[1]
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and biological activity of isophthalic acid derivatives targeted to the C1 domain of protein kinase C. J Med Chem. 2009 Jul 9;52(13):3969-81.