4-[7-(1-adamantyl)-6-hydroxy-2-naphthyl]benzoic acid

ID: ALA5277896

Chembl Id: CHEMBL5277896

Max Phase: Preclinical

Molecular Formula: C27H26O3

Molecular Weight: 398.50

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1

Standard InChI:  InChI=1S/C27H26O3/c28-25-12-22-6-5-21(19-1-3-20(4-2-19)26(29)30)10-23(22)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

Standard InChI Key:  VCQGNUWOMLYNNG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5277896

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Associated Targets(Human)

NR2E1 Tbio Nuclear receptor subfamily 2 group E member 1 (116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 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: 398.50Molecular Weight (Monoisotopic): 398.1882AlogP: 6.38#Rotatable Bonds: 3
Polar Surface Area: 57.53Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.07CX Basic pKa: CX LogP: 6.31CX LogD: 3.19
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: 0.31

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]
2. Liang C, Qiao G, Liu Y, Tian L, Hui N, Li J, Ma Y, Li H, Zhao Q, Cao W, Liu H, Ren X..  (2021)  Overview of all-trans-retinoic acid (ATRA) and its analogues: Structures, activities, and mechanisms in acute promyelocytic leukaemia.,  220  [PMID:33895500] [10.1016/j.ejmech.2021.113451]

Source