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Cetilistat impurity 1

CAT: 0804-HY-136124Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-136124Size:1 Each
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Description
Cetilistat impurity 1 is an impurity of Cetilistat. Cetilistat, an inhibitor of pancreatic lipase, acts as an effective anti-obesity agent. Cetilistat inhibits rat and human pancreatic lipase activity with IC50s of 54.8 nM, and 5.95 nM, respectively[1].
CAS Number
890655-08-0
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cetilistat-impurity-1.html
Solubility
10 mM in DMSO
Smiles
O=C(O)C1=CC(C)=CC=C1NC(OCCCCCCCCCCCCCCCC)=O
Molecular Formula
C25H41NO4
Molecular Weight
419.60
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Yamada Y, et al. Cetilistat (ATL-962), a novel pancreatic lipase inhibitor, ameliorates body weight gain and improves lipid profiles in rats. Horm Metab Res. 2008 Aug;40 (8) :539-43.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cetilistat impurity 1
CAS Number890655-08-0
PubChem CID11697437
IUPAC Name2-(hexadecoxycarbonylamino)-5-methylbenzoic acid
Molecular FormulaC25H41NO4
Molecular Weight419.6
XLogP9.7
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count30
Formal Charge0
Complexity454
SMILES
CCCCCCCCCCCCCCCCOC(=O)NC1=C(C=C(C=C1)C)C(=O)O
InChI
InChI=1S/C25H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-25(29)26-23-18-17-21(2)20-22(23)24(27)28/h17-18,20H,3-16,19H2,1-2H3,(H,26,29)(H,27,28)
InChIKey
BUSUZMBEFVOKEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cetilistat impurity 1
CAS: 890655-08-0
CID: 11697437
Formula: C25H41NO4
MW: 419.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight419.6
XLogP39.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass419.30355879
Monoisotopic Mass419.30355879
Topological Polar Surface Area75.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes