[Sar9,Met(O2)11]-Substance P TFA is a selective tachykinin NK1 receptor agonist (activator).

Physicochemical Properties

Molecular Formula	C66H101F3N18O17S
Molecular Weight	1507.67876410484
Exact Mass	1506.726
CAS #	2828433-10-7
Related CAS #	[Sar9,Met(O2)11]-Substance P;110880-55-2
PubChem CID	163335260
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	42
Heavy Atom Count	105
Complexity	2970
Defined Atom Stereocenter Count	10
SMILES	C(F)(F)(F)C(=O)O.C(N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N)CCS(=O)(=O)C)CC1C=CC=CC=1)CC1C=CC=CC=1)(=O)[C@H](CCCCN)NC([C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)=O
InChi Key	VDZDOTCGVUBCPG-LYQMAKBCSA-N
InChi Code	InChI=1S/C64H100N18O15S.C2HF3O2/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71;3-2(4,5)1(6)7/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72);(H,6,7)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-;/m0./s1
Chemical Name	(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	NK1 receptor[1]
ln Vitro	[Sar9,Met(O2)11]-Substance P and septide (10-100 pmol per rat, icv) are equally effective in raising heart rate (HR) and mean arterial blood pressure (MAP), although their time courses are different. Face washing and sniffing are increased dose-dependently by both agonists, but only [Sar9,Met(O2)11]-Substance P causes grooming[1].
References	[1]. Characterization of central and peripheral effects of septide with the use of five tachykinin NK1 receptor antagonists in the rat. Br J Pharmacol. 1999 Jun;127(3):717-28.

Solubility Data

Solubility (In Vitro)	H2O: 100 mg/mL (66.33 mM)
Solubility (In Vivo)	Solubility in Formulation 1: 50 mg/mL (33.16 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	0.6633 mL	3.3164 mL	6.6327 mL
	5 mM	0.1327 mL	0.6633 mL	1.3265 mL
	10 mM	0.0663 mL	0.3316 mL	0.6633 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.