1,4-bis(4-methoxyphenyl)butane

ID: ALA4207190

Chembl Id: CHEMBL4207190

PubChem CID: 10612125

Max Phase: Preclinical

Molecular Formula: C18H22O2

Molecular Weight: 270.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CCCCc2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C18H22O2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16/h7-14H,3-6H2,1-2H3

Standard InChI Key:  YYHKGSBCQXPZOP-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Ptges Prostaglandin E synthase (86 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: 270.37Molecular Weight (Monoisotopic): 270.1620AlogP: 4.27#Rotatable Bonds: 7
Polar Surface Area: 18.46Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.08CX LogD: 5.08
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.70Np Likeness Score: -0.05

References

1. McLane RD, Le Cozannet-Laidin L, Boyle MS, Lanzillotta L, Taylor ZL, Anthony SR, Tranter M, Onorato AJ..  (2018)  Synthesis and PGE2 inhibitory activity of novel diarylheptanoids.,  28  (3): [PMID:29290543] [10.1016/j.bmcl.2017.12.046]

Source