ID: ALA3093471

Max Phase: Preclinical

Molecular Formula: C11H14O4

Molecular Weight: 210.23

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCOC(=O)CCc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3,5,7,12-13H,2,4,6H2,1H3

Standard InChI Key:  MHJZKZOOQLSKTN-UHFFFAOYSA-N

Associated Targets(non-human)

Influenza A virus 11224 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDCK 10148 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

2-heptyl-4(1H)-quinolone synthase PqsD 77 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human poliovirus 1 strain Sabin 65 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Coxsackievirus B3 1096 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Echovirus E9 43 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human alphaherpesvirus 1 11089 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human alphaherpesvirus 2 4932 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human adenovirus 2 239 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human adenovirus 5 897 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytomegalovirus 1023 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vero 26788 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 210.23Molecular Weight (Monoisotopic): 210.0892AlogP: 1.59#Rotatable Bonds: 4
Polar Surface Area: 66.76Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.29CX Basic pKa: CX LogP: 1.95CX LogD: 1.95
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.58Np Likeness Score: 0.57

References

1. Bozzini T, Botta G, Delfino M, Onofri S, Saladino R, Amatore D, Sgarbanti R, Nencioni L, Palamara AT..  (2013)  Tyrosinase and Layer-by-Layer supported tyrosinases in the synthesis of lipophilic catechols with antiinfluenza activity.,  21  (24): [PMID:24216089] [10.1016/j.bmc.2013.10.026]
2. Yang J, Yang JX, Zhang F, Chen G, Pan W, Yu R, Wu S, Tien P..  (2014)  Design, synthesis and biological evaluation of small molecular polyphenols as entry inhibitors against H(5)N(1).,  24  (12): [PMID:24803363] [10.1016/j.bmcl.2014.04.057]
3. Allegretta G, Weidel E, Empting M, Hartmann RW..  (2015)  Catechol-based substrates of chalcone synthase as a scaffold for novel inhibitors of PqsD.,  90  [PMID:25437621] [10.1016/j.ejmech.2014.11.055]
4. Botta G, Bizzarri BM, Garozzo A, Timpanaro R, Bisignano B, Amatore D, Palamara AT, Nencioni L, Saladino R..  (2015)  Carbon nanotubes supported tyrosinase in the synthesis of lipophilic hydroxytyrosol and dihydrocaffeoyl catechols with antiviral activity against DNA and RNA viruses.,  23  (17): [PMID:26260341] [10.1016/j.bmc.2015.07.061]

Source