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SPLA2-IIA Inhibitor

CAT: 0931-T81115-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81115-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
236394-37-9
Bioactivity
The sPLA2-IIA Inhibitor is a cyclic pentapeptide analog of FLSYK, specifically cyclic 2-Nal-Leu-Ser-2-Nal-Arg (c2), which interacts with human IIA phospholipase A2 (hGIIA) to impede its ester bond hydrolyzing function. As part of the esterase superfamily, sPLA2 enzymatically cleaves the sn-2 ester bond in glycerophospholipids, releasing arachidonic acid and lysophospholipids[1].
Smiles
C(C1=CC2=C(C=C1)C=CC=C2)[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC5=C(C=C4)C=CC=C5)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC3=O
Molecular Formula
C41H50N8O6
Molecular Weight
750.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cyclo[2Nal-Arg-2Nal-Leu-Ser]
CAS Number236394-37-9
PubChem CID171361108
IUPAC Name2-[3-[(2S,5S,8S,11S,14S)-11-(hydroxymethyl)-8-(2-methylpropyl)-5,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Molecular FormulaC41H50N8O6
Molecular Weight750.9
XLogP4
Topological Polar Surface Area230
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count55
Formal Charge0
Complexity1360
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CC4=CC5=CC=CC=C5C=C4)CO
InChI
InChI=1S/C41H50N8O6/c1-24(2)18-32-37(52)49-35(23-50)40(55)48-33(21-25-13-15-27-8-3-5-10-29(27)19-25)38(53)45-31(12-7-17-44-41(42)43)36(51)47-34(39(54)46-32)22-26-14-16-28-9-4-6-11-30(28)20-26/h3-6,8-11,13-16,19-20,24,31-35,50H,7,12,17-18,21-23H2,1-2H3,(H,45,53)(H,46,54)(H,47,51)(H,48,55)(H,49,52)(H4,42,43,44)/t31-,32-,33-,34-,35-/m0/s1
InChIKey
MTWYMBFLNQUYAM-ZZTWKDBPSA-N
Chemical Structure
2D Structure
2D structure of cyclo[2Nal-Arg-2Nal-Leu-Ser]
CAS: 236394-37-9
CID: 171361108
Formula: C41H50N8O6
MW: 750.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight750.9
XLogP34
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass750.38533134
Monoisotopic Mass750.38533134
Topological Polar Surface Area230 Ų
Heavy Atom Count55
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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