(S)-5-(nonylthiomethyl)pyrrolidin-2-one

ID: ALA1818511

Chembl Id: CHEMBL1818511

PubChem CID: 56673000

Max Phase: Preclinical

Molecular Formula: C14H27NOS

Molecular Weight: 257.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCSC[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C14H27NOS/c1-2-3-4-5-6-7-8-11-17-12-13-9-10-14(16)15-13/h13H,2-12H2,1H3,(H,15,16)/t13-/m0/s1

Standard InChI Key:  VAMCTUAZBLGJLX-ZDUSSCGKSA-N

Alternative Forms

Associated Targets(non-human)

rhlA Rhamnosyltransferase 1 subunit A (60 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lasI Acyl-homoserine-lactone synthase (51 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: 257.44Molecular Weight (Monoisotopic): 257.1813AlogP: 3.75#Rotatable Bonds: 10
Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.72CX LogD: 3.72
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.60Np Likeness Score: -0.03

References

1. Malladi VL, Sobczak AJ, Maricic N, Murugapiran SK, Schneper L, Makemson J, Mathee K, Wnuk SF..  (2011)  Substituted lactam and cyclic azahemiacetals modulate Pseudomonas aeruginosa quorum sensing.,  19  (18): [PMID:21855349] [10.1016/j.bmc.2011.07.044]

Source