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Spantide II

CAT: 0804-HY-P1722-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P1722-01Size:5 mg
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Description
Spantide II, an undecapeptide substance P (SP) analog, is a potent neurokinin-1 receptor (NK-1R) antagonist. Spantide II binds with NK-1R and blocks proinflammatory activities associated with SP. Spantide II can be used in the research of inflammatory skin disorders, such as psoriasis and contact dermatitis[1][2][3].
CAS Number
129176-97-2
UNSPSC
12352209
Target
Neurokinin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/spantide-ii.html
Purity
99.47
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(N[C@@H](CC(C)C)C(N[C@H](C(N)=O)CCCC)=O)=O)CC2=CNC3=CC=CC=C23)=O)[C@H](NC([C@H](CC(N)=O)NC([C@H](NC([C@H](CCC4)N4C([C@H](CC5=CN=CC=C5)NC([C@H](CCC6)N6C([C@H](N)CCCCNC(C7=CN=CC=C7)=O)=O)=O)=O)=O)CC(C=C8)=CC(Cl)=C8Cl)=O)=O)CC9=CNC%10=CC=CC=C9%10
Molecular Formula
C86H104Cl2N18O13
Molecular Weight
1668.76
References & Citations
[1]Xu XJ, et al. Spantide II, a novel tachykinin antagonist, and galanin inhibit plasma extravasation induced by antidromic C-fiber stimulation in rat hindpaw. Neuroscience. 1991;42 (3) :731-7. |[2]Kikwai L, et al. In vitro and in vivo evaluation of topical formulations of spantide II. AAPS PharmSciTech. 2005 Oct 31;6 (4) :E565-72. |[3]Babu RJ, et al. Percutaneous absorption and anti-inflammatory effect of a substance P receptor antagonist: spantide II. Pharm Res. 2004 Jan;21 (1) :108-13.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture and light)
Scientific Category
Peptides
Clinical Information
No Development Reported
Isoform
NK1R

Chemical Information

spantide II

tachykinin antagonist

CAS Number129176-97-2
PubChem CID16131028
IUPAC Name(2S)-2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-amino-6-(pyridine-3-carbonylamino)hexanoyl]pyrrolidine-2-carbonyl]-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Molecular FormulaC86H104Cl2N18O13
Molecular Weight1668.8
XLogP6.6
Topological Polar Surface Area477
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Heavy Atom Count119
Formal Charge0
Complexity3430
SMILES
CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)N)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CC=C4)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC1=CC(=C(C=C1)Cl)Cl)N
InChI
InChI=1S/C86H104Cl2N18O13/c1-4-5-26-66(84(117)106(86(119)73-30-18-37-105(73)83(116)63(91)41-53-21-15-33-93-46-53)85(118)72-29-17-36-104(72)82(115)61(89)25-13-14-35-95-75(108)54-22-16-34-94-47-54)98-77(110)67(38-50(2)3)100-79(112)69(43-55-48-96-64-27-11-9-23-57(55)64)102-78(111)68(42-51-19-7-6-8-20-51)101-80(113)70(44-56-49-97-65-28-12-10-24-58(56)65)103-81(114)71(45-74(92)107)99-76(109)62(90)40-52-31-32-59(87)60(88)39-52/h6-12,15-16,19-24,27-28,31-34,39,46-50,61-63,66-73,96-97H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89-91H2,1-3H3,(H2,92,107)(H,95,108)(H,98,110)(H,99,109)(H,100,112)(H,101,113)(H,102,111)(H,103,114)/t61-,62-,63+,66+,67+,68+,69-,70-,71+,72+,73+/m1/s1
InChIKey
AZZJAARMZMEIHY-BBKUSFMUSA-N
Chemical Structure
2D Structure
2D structure of spantide II
CAS: 129176-97-2
CID: 16131028
Formula: C86H104Cl2N18O13
MW: 1668.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1668.8
XLogP36.6
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Exact Mass1666.7407308
Monoisotopic Mass1666.7407308
Topological Polar Surface Area477 Ų
Heavy Atom Count119
Formal Charge0
Complexity3430
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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