KRpep-2d is a potent K-Ras inhibitor that can suppress K-Ras-driven cancer/tumor cell growth/proliferation. KRpep-2d may be used in cancer-related research.

Physicochemical Properties

Molecular Formula	C108H182N44O25S2
Molecular Weight	2561.01
Exact Mass	2560.379
CAS #	2098181-84-9
Related CAS #	KRpep-2d TFA;Biotin-KRpep-2d acetate
PubChem CID	169492932
Appearance	White to light yellow solid powder
LogP	-9
Hydrogen Bond Donor Count	46
Hydrogen Bond Acceptor Count	36
Rotatable Bond Count	70
Heavy Atom Count	179
Complexity	5660
Defined Atom Stereocenter Count	20
SMILES	O=C1[C@H](CSSC[C@H](NC([C@@H](NC([C@]2([H])CCCN2C([C@@H](NC([C@@H](NC([C@@H](NC([C@@]([H])(NC([C@@H](NC([C@@H](NC([C@]2([H])CCCN21)=O)CC(C)C)=O)CC1C=CC(=CC=1)O)=O)[C@@H](C)CC)=O)CO)=O)CC1C=CC(=CC=1)O)=O)CC(=O)O)=O)=O)C(C)C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(=O)N)CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)C)CCCNC(N)=N
InChi Key	PNSDZPKWIOBSHR-WVEXBLHFSA-N
InChi Code	InChI=1S/C108H182N44O25S2/c1-8-56(6)81-98(175)146-74(51-153)93(170)143-71(48-58-29-33-60(155)34-30-58)91(168)145-73(50-79(157)158)99(176)151-45-18-28-78(151)96(173)149-80(55(4)5)97(174)147-75(94(171)141-68(25-15-42-131-106(121)122)88(165)139-67(24-14-41-130-105(119)120)86(163)137-65(22-12-39-128-103(115)116)84(161)135-63(82(110)159)20-10-37-126-101(111)112)52-178-179-53-76(100(177)152-46-17-27-77(152)95(172)144-70(47-54(2)3)90(167)142-72(92(169)150-81)49-59-31-35-61(156)36-32-59)148-89(166)69(26-16-43-132-107(123)124)140-87(164)66(23-13-40-129-104(117)118)138-85(162)64(21-11-38-127-102(113)114)136-83(160)62(109)19-9-44-133-108(125)134-57(7)154/h29-36,54-56,62-78,80-81,153,155-156H,8-28,37-53,109H2,1-7H3,(H2,110,159)(H,135,161)(H,136,160)(H,137,163)(H,138,162)(H,139,165)(H,140,164)(H,141,171)(H,142,167)(H,143,170)(H,144,172)(H,145,168)(H,146,175)(H,147,174)(H,148,166)(H,149,173)(H,150,169)(H,157,158)(H4,111,112,126)(H4,113,114,127)(H4,115,116,128)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H3,125,133,134,154)/t56-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m0/s1
Chemical Name	2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[(N-acetylcarbamimidoyl)amino]-2-aminopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-29-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic 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 (e.g. under nitrogen), avoid exposure to moisture and light.
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

ln Vitro	The cyclic structure of KRpep-2d is crucial for its inhibitory action on K-Ras. Key amino acid residues for KRpep-2d's K-Ras inhibitory action include Leu77, Ile9, and Asp12[1]. A427 cells are inhibited by KRpep-2d (10-30 μM), with a proliferation rate of 68.3% (10 μM) and 48.3% (10 μM) [1].
References	[1]. Investigation of the structural requirements of K-Ras(G12D) selective inhibitory peptide KRpep-2d using alanine scans and cysteine bridging. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2757-2761.

Solubility Data

Solubility (In Vitro)	H2O : ~50 mg/mL (~19.52 mM)
Solubility (In Vivo)	Solubility in Formulation 1: 50 mg/mL (19.52 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	0.3905 mL	1.9524 mL	3.9047 mL
	5 mM	0.0781 mL	0.3905 mL	0.7809 mL
	10 mM	0.0390 mL	0.1952 mL	0.3905 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.