(S)-3-oxo-N-(2-oxopyrrolidin-3-yl)dodecanamide

ID: ALA1234965

Chembl Id: CHEMBL1234965

PubChem CID: 16122585

Max Phase: Preclinical

Molecular Formula: C16H28N2O3

Molecular Weight: 296.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O

Standard InChI:  InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1

Standard InChI Key:  VEYZCVBECUYIJZ-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA1234965

   3-Oxo-N-[(3S)-2-oxopyrrolidin-3-YL]dodecanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.41

Molecular Weight (Monoisotopic): 296.2100

AlogP: 2.09

#Rotatable Bonds: 11

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.33

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: 0.49

References

1. Murray EJ, Crowley RC, Truman A, Clarke SR, Cottam JA, Jadhav GP, Steele VR, O'Shea P, Lindholm C, Cockayne A, Chhabra SR, Chan WC, Williams P..  (2014)  Targeting Staphylococcus aureus quorum sensing with nonpeptidic small molecule inhibitors.,  57  (6): [PMID:24592914] [10.1021/jm500215s]

2. Boursier ME, Manson DE, Combs JB, Blackwell HE..  (2018)  A comparative study of non-native N-acyl l-homoserine lactone analogs in two Pseudomonas aeruginosa quorum sensing receptors that share a common native ligand yet inversely regulate virulence.,  26  (19): [PMID:29793752] [10.1016/j.bmc.2018.05.018]

Source

Source(1):

• Scientific Literature