3'-allyl-5-(2-bromopropyl)-4'-methoxybiphenyl-2-ol

ID: ALA1814290

Chembl Id: CHEMBL1814290

PubChem CID: 53392953

Max Phase: Preclinical

Molecular Formula: C19H21BrO2

Molecular Weight: 361.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCc1cc(-c2cc(CC(C)Br)ccc2O)ccc1OC

Standard InChI:  InChI=1S/C19H21BrO2/c1-4-5-16-12-15(7-9-19(16)22-3)17-11-14(10-13(2)20)6-8-18(17)21/h4,6-9,11-13,21H,1,5,10H2,2-3H3

Standard InChI Key:  ZZVCORQGJBSHDI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA1814290

    Magreth-11a

Associated Targets(Human)

GABRA1 Tclin GABA-A receptor; GABA-A site (alpha1/beta2 interface) (116 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: 361.28Molecular Weight (Monoisotopic): 360.0725AlogP: 5.12#Rotatable Bonds: 6
Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.98CX Basic pKa: CX LogP: 5.74CX LogD: 5.73
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.57Np Likeness Score: 0.74

References

1. Taferner B, Schuehly W, Huefner A, Baburin I, Wiesner K, Ecker GF, Hering S..  (2011)  Modulation of GABAA-receptors by honokiol and derivatives: subtype selectivity and structure-activity relationship.,  54  (15): [PMID:21699169] [10.1021/jm200186n]

Source