N-cyclopentyl-2-(4-(2-phenylpropan-2-yl)phenoxy)acetamide

ID: ALA1823949

Chembl Id: CHEMBL1823949

PubChem CID: 729444

Max Phase: Preclinical

Molecular Formula: C22H27NO2

Molecular Weight: 337.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(c1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1

Standard InChI:  InChI=1S/C22H27NO2/c1-22(2,17-8-4-3-5-9-17)18-12-14-20(15-13-18)25-16-21(24)23-19-10-6-7-11-19/h3-5,8-9,12-15,19H,6-7,10-11,16H2,1-2H3,(H,23,24)

Standard InChI Key:  CQXWQELSLNCUNV-UHFFFAOYSA-N

Associated Targets(non-human)

luxN Autoinducer 1 sensor kinase/phosphatase luxN (14 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: 337.46Molecular Weight (Monoisotopic): 337.2042AlogP: 4.45#Rotatable Bonds: 6
Polar Surface Area: 38.33Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.74CX LogD: 4.74
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.85Np Likeness Score: -1.04

References

1. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD..  (2010)  Medicinal chemistry as a conduit for the modulation of quorum sensing.,  53  (21): [PMID:20669927] [10.1021/jm901742e]
2. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source