3-[4-hydroxy-3-(1,1,4,4-tetramethyl-7-pentoxy-tetralin-6-yl)phenyl]propanoic acid

ID: ALA5278384

Chembl Id: CHEMBL5278384

Max Phase: Preclinical

Molecular Formula: C28H38O4

Molecular Weight: 438.61

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCOc1cc2c(cc1-c1cc(CCC(=O)O)ccc1O)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C28H38O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9,11,16-18,29H,6-8,10,12-15H2,1-5H3,(H,30,31)

Standard InChI Key:  FJNDNCQJXVNDJM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5278384

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Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 438.61Molecular Weight (Monoisotopic): 438.2770AlogP: 6.99#Rotatable Bonds: 9
Polar Surface Area: 66.76Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.04CX Basic pKa: CX LogP: 7.64CX LogD: 4.49
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: 0.76

References

1. Willems S, Zaienne D, Merk D..  (2021)  Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation.,  64  (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186]

Source