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

ID: ALA4206214

Chembl Id: CHEMBL4206214

PubChem CID: 122662636

Max Phase: Preclinical

Molecular Formula: C22H28O3

Molecular Weight: 340.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H]2C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O2)cc1

Standard InChI:  InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-10-19-15-21(25-22(19)23)18-11-13-20(24-4)14-12-18/h7,9,11-15,21H,5-6,8,10H2,1-4H3/b17-9+/t21-/m1/s1

Standard InChI Key:  MKXKDMNFPVJSFE-DDPFVEHASA-N

Alternative Forms

  1. Parent:

    ALA4206214

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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: 340.46Molecular Weight (Monoisotopic): 340.2038AlogP: 5.69#Rotatable Bonds: 8
Polar Surface Area: 35.53Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.44CX Basic pKa: CX LogP: 5.88CX LogD: 5.88
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.45Np Likeness Score: 2.23

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