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WIN 66306

CAT: 0931-T71935-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71935-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
151928-32-4
Target
Others, Neurokinin receptor
Related Pathways
Neuroscience, GPCR/G Protein, Others
Bioactivity
WIN 66306 is a cyclic heptapeptide antagonist of neurokinin-1 (NK1) and NK2 receptors originally isolated from A. flavipes. It binds to NK1 and NK2 receptors and inhibits contractions induced by substance P in isolated guinea pig ileum in a concentration-dependent manner.
Smiles
CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CC=CN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)NCC(=O)N[C@H](C=O)[C@H](O)c1ccc(O)c(CC=C(C)C)c1
Molecular Formula
C41H52N8O9
Molecular Weight
800.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Win 66306

WIN 66306 is an oligopeptide.

CAS Number151928-32-4
PubChem CID9897230
IUPAC Name(3S,9S,15S,21S)-9-[hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Molecular FormulaC41H52N8O9
Molecular Weight800.9
XLogP2.6
Topological Polar Surface Area251
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count58
Formal Charge0
Complexity1550
SMILES
CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)C(C5=CC(=C(C=C5)O)CC=C(C)C)O
InChI
InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-40(57)45-19-32(51)46-29(17-26-18-42-28-9-6-5-8-27(26)28)41(58)49-15-7-10-30(49)38(55)43-20-33(52)47-35(23(3)4)39(56)44-21-34(53)48-36/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,51)(H,47,52)(H,48,53)/t29-,30-,35-,36-,37?/m0/s1
InChIKey
BNPYZZVTLFIGQT-VUPYCZGQSA-N
Chemical Structure
2D Structure
2D structure of Win 66306
CAS: 151928-32-4
CID: 9897230
Formula: C41H52N8O9
MW: 800.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight800.9
XLogP32.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass800.38572527
Monoisotopic Mass800.38572527
Topological Polar Surface Area251 Ų
Heavy Atom Count58
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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