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N-cyclopentyl-3-oxododecanamide

ID: ALA1812101

Chembl Id: CHEMBL1812101

PubChem CID: 50991183

Max Phase: Preclinical

Molecular Formula: C17H31NO2

Molecular Weight: 281.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCCC1

Standard InChI: InChI=1S/C17H31NO2/c1-2-3-4-5-6-7-8-13-16(19)14-17(20)18-15-11-9-10-12-15/h15H,2-14H2,1H3,(H,18,20)

Standard InChI Key: LEYSBJAPOFFZSZ-UHFFFAOYSA-N

lasR Transcriptional activator protein lasR (432 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

luxR Transcriptional activator protein luxR (400 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

traR Transcriptional activator protein traR (147 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

phzR PhzR (76 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 281.44	Molecular Weight (Monoisotopic): 281.2355	AlogP: 4.15	#Rotatable Bonds: 11
Polar Surface Area: 46.17	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 10.01	CX Basic pKa: ┄	CX LogP: 4.58	CX LogD: 4.58
Aromatic Rings: ┄	Heavy Atoms: 20	QED Weighted: 0.46	Np Likeness Score: 0.12

1. McInnis CE, Blackwell HE.. (2011) Design, synthesis, and biological evaluation of abiotic, non-lactone modulators of LuxR-type quorum sensing., 19 (16): [PMID:21798749] [10.1016/j.bmc.2011.06.072]
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]

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