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Compounds
ALA3728427

2-pentyl-3-methyl-2-cyclopenten-1-one

ID: ALA3728427

Cas Number: 1128-08-1

PubChem CID: 62378

Product Number: D420663, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H18O

Molecular Weight: 166.26

Molecule Type: Small molecule

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Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCC1=C(C)CCC1=O

Standard InChI: InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

Standard InChI Key: YCIXWYOBMVNGTB-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    4.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  2  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2  8  1  0
M  END

Alternative Forms

Parent:

ALA3728427
Dihydrojasmone

Associated Targets(Human)

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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

Molecule Features

Natural Product: Yes	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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 166.26	Molecular Weight (Monoisotopic): 166.1358	AlogP: 3.25	#Rotatable Bonds: 4
Polar Surface Area: 17.07	Molecular Species: NEUTRAL	HBA: 1	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 1	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.46	CX LogD: 3.46
Aromatic Rings: ┄	Heavy Atoms: 12	QED Weighted: 0.59	Np Likeness Score: 1.48

References

1. (2013) Agent for inhibiting odor of pyrazine derivatives,

Source

Source(1):

Patent Bioactivity Data

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