Details of the Drug

General Information of Drug (ID: DMBAY7P)

Drug Name

Diheptan-3-yl 5-(hydroxymethyl)isophthalate

Synonyms

CHEMBL494361; diheptan-3-yl 5-(hydroxymethyl)isophthalate; SCHEMBL13625629

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

392.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H36O5
IUPAC Name: diheptan-3-yl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
Canonical SMILES: CCCCC(CC)OC(=O)C1=CC(=CC(=C1)CO)C(=O)OC(CC)CCCC
InChI: InChI=1S/C23H36O5/c1-5-9-11-20(7-3)27-22(25)18-13-17(16-24)14-19(15-18)23(26)28-21(8-4)12-10-6-2/h13-15,20-21,24H,5-12,16H2,1-4H3
InChIKey: ZBGSOGNHNSNOLN-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]

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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.