(S)-5-methyl-N-(2-oxotetrahydrofuran-3-yl)hexanamide

ID: ALA5266949

Chembl Id: CHEMBL5266949

Max Phase: Preclinical

Molecular Formula: C11H19NO3

Molecular Weight: 213.28

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CCCC(=O)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C11H19NO3/c1-8(2)4-3-5-10(13)12-9-6-7-15-11(9)14/h8-9H,3-7H2,1-2H3,(H,12,13)/t9-/m0/s1

Standard InChI Key:  SEMRHGBMGNFGPQ-VIFPVBQESA-N

Alternative Forms

  1. Parent:

    ALA5266949

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Associated Targets(non-human)

rhlR Regulatory protein RhlR (305 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: 213.28Molecular Weight (Monoisotopic): 213.1365AlogP: 1.24#Rotatable Bonds: 5
Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.64CX Basic pKa: CX LogP: 1.24CX LogD: 1.24
Aromatic Rings: Heavy Atoms: 15QED Weighted: 0.70Np Likeness Score: 0.03

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

Source