4-(7-(3,4-dimethoxyphenyl)hept-5-en-1-yl)phenol

ID: ALA4218509

Chembl Id: CHEMBL4218509

PubChem CID: 145968247

Max Phase: Preclinical

Molecular Formula: C21H26O3

Molecular Weight: 326.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C/C=C/CCCCc2ccc(O)cc2)cc1OC

Standard InChI:  InChI=1S/C21H26O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h5,7,10-16,22H,3-4,6,8-9H2,1-2H3/b7-5+

Standard InChI Key:  WEUBYUXOOVDPJD-FNORWQNLSA-N

Alternative Forms

  1. Parent:

    ALA4218509

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Associated Targets(non-human)

Ptges Prostaglandin E synthase (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
3T3-L1 (3664 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: 326.44Molecular Weight (Monoisotopic): 326.1882AlogP: 4.92#Rotatable Bonds: 9
Polar Surface Area: 38.69Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.31CX Basic pKa: CX LogP: 5.75CX LogD: 5.75
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.52Np Likeness Score: 0.96

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