Details of the Drug

General Information of Drug (ID: DMZUES2)

Drug Name

PENICILLIOL A

Synonyms

PENICILLIOL A; CHEMBL457041; BDBM50276865; 4-[(2E)-but-2-enoyl]-2-[(1E,3E)-5-hydroxyhexa-1,3-dien-1-yl]-5-methoxy-2-methylfuran-3(2H)-one

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): 0

Molecular Weight (mw)

292.33

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H20O5
IUPAC Name: 4-[(E)-but-2-enoyl]-2-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
Canonical SMILES: C/C=C/C(=O)C1=C(OC(C1=O)(C)/C=C/C=C/C(C)O)OC
InChI: InChI=1S/C16H20O5/c1-5-8-12(18)13-14(19)16(3,21-15(13)20-4)10-7-6-9-11(2)17/h5-11,17H,1-4H3/b8-5+,9-6+,10-7+
InChIKey: SDJFAZYNJXZUJT-DVJWZOGQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Penicilliols A and B, novel inhibitors specific to mammalian Y-family DNA polymerases. Bioorg Med Chem. 2009 Mar 1;17(5):1811-6.