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
PubChem CID
44186618
ChEBI ID
CHEMBL523053
TTD ID
D0J4NI
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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.