ID: ALA361511

Max Phase: Preclinical

Molecular Formula: C19H21NO2

Molecular Weight: 295.38

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)c1ccc(CC2CCc3cc(O)ccc3C2=O)cc1

Standard InChI:  InChI=1S/C19H21NO2/c1-20(2)16-7-3-13(4-8-16)11-15-6-5-14-12-17(21)9-10-18(14)19(15)22/h3-4,7-10,12,15,21H,5-6,11H2,1-2H3

Standard InChI Key:  BBZOYEHDIHOLNU-UHFFFAOYSA-N

Associated Targets(Human)

Cytochrome P450 26A1 308 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cytochrome P450 24A1 20 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Liver microsomes 8692 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

Properties

Molecular Weight: 295.38Molecular Weight (Monoisotopic): 295.1572AlogP: 3.45#Rotatable Bonds: 3
Polar Surface Area: 40.54Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.71CX Basic pKa: 4.92CX LogP: 4.21CX LogD: 4.03
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.94Np Likeness Score: 0.45

References

1. Yee SW, Simons C..  (2004)  Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives.,  14  (22): [PMID:15482941] [10.1016/j.bmcl.2004.08.040]
2. Yee SW, Jarno L, Gomaa MS, Elford C, Ooi LL, Coogan MP, McClelland R, Nicholson RI, Evans BA, Brancale A, Simons C..  (2005)  Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays.,  48  (23): [PMID:16279770] [10.1021/jm0501681]

Source