(R,E)-5-(2,5-Dimethoxyphenyl)-3-(4,8-dimethylnona-3,7-dien-1-yl)furan-2(5H)-one

ID: ALA4213527

Chembl Id: CHEMBL4213527

PubChem CID: 122662617

Max Phase: Preclinical

Molecular Formula: C23H30O4

Molecular Weight: 370.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c([C@H]2C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O2)c1

Standard InChI:  InChI=1S/C23H30O4/c1-16(2)8-6-9-17(3)10-7-11-18-14-22(27-23(18)24)20-15-19(25-4)12-13-21(20)26-5/h8,10,12-15,22H,6-7,9,11H2,1-5H3/b17-10+/t22-/m1/s1

Standard InChI Key:  DSFBQZLUJOWXKV-IHSQGBLNSA-N

Alternative Forms

  1. Parent:

    ALA4213527

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Associated Targets(non-human)

HMGCR 3-hydroxy-3-methylglutaryl-coenzyme A reductase (71 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

Calculated Properties

Molecular Weight: 370.49Molecular Weight (Monoisotopic): 370.2144AlogP: 5.70#Rotatable Bonds: 9
Polar Surface Area: 44.76Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.70CX Basic pKa: CX LogP: 5.72CX LogD: 5.72
Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.41Np Likeness Score: 2.13

References

1. Wang K, Bao L, Zhou N, Zhang J, Liao M, Zheng Z, Wang Y, Liu C, Wang J, Wang L, Wang W, Liu S, Liu H..  (2018)  Structural Modification of Natural Product Ganomycin I Leading to Discovery of a α-Glucosidase and HMG-CoA Reductase Dual Inhibitor Improving Obesity and Metabolic Dysfunction in Vivo.,  61  (8): [PMID:29634260] [10.1021/acs.jmedchem.8b00107]

Source