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SAH-SOS1A (TFA)

CAT: 0804-HY-P2265A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P2265A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SAH-SOS1A TFA is a peptide-based SOS1/KRAS protein interaction inhibitor. SAH-SOS1A TFA binds to wild-type and mutant KRAS (G12D, G12V, G12C, G12S, and Q61H) with nanomolar affinity (EC50=106-175 nM) . SAH-SOS1A TFA directly and independently blocks nucleotide association. SAH-SOS1A TFA impairs KRAS-driven cancer cell viability and exerts its effects by on-mechanism blockade of the ERK-MAPK phosphosignaling cascade downstream of KRAS[1].
CAS Number
2896737-31-6
UNSPSC
12352209
Target
Ras; SOS1
Type
Peptides
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sah-sos1a-tfa.html
Purity
96.79
Solubility
H2O : 33.33 mg/mL (ultrasonic)
Smiles
C[C@]1(C(N[C@H](C(N[C@@](C(N[C@H](C(N[C@@](C)(CCC/C=C/CCC1)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(NCC(N[C@H](C(O)=O)CC(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)CC(N)=O)=O)([H])[C@H](O)C)=O)CC(C)C)=O)NC([C@H]([C@@H](C)CC)NC(CNC([C@H](CC2=CC=CC=C2)NC([C@@H](NC([C@H](CCCNC(N)=N)NC([C@@H](NC(C)=O)CCCNC(N)=N)=O)=O)CC3=CC=CC=C3)=O)=O)=O)=O.OC(C(F)(F)F)=O
Molecular Formula
C102H160N27F3O30
Molecular Weight
2301.55
References & Citations
[1]Leshchiner ES, et al. Direct inhibition of oncogenic KRAS by hydrocarbon-stapled SOS1 helices. Proc Natl Acad Sci U S A. 2015;112 (6) :1761-1766.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture and light, under nitrogen)
Scientific Category
Peptides
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

Sah-sos1A tfa
CAS Number2896737-31-6
PubChem CID168447642
IUPAC Name(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-8-(2-amino-2-oxoethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC102H160F3N27O30
Molecular Weight2301.5
Topological Polar Surface Area949
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count36
Rotatable Bond Count64
Heavy Atom Count162
Formal Charge0
Complexity4890
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@]1(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)[C@@H](C)O)CC(=O)N)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)O)C)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C100H159N27O28.C2HF3O2/c1-12-55(6)78(123-75(134)52-111-82(140)68(47-59-29-19-17-20-30-59)118-88(146)69(48-60-31-21-18-22-32-60)119-84(142)63(35-28-44-109-98(106)107)114-83(141)61(112-58(9)130)34-27-43-108-97(104)105)93(151)127-100(11)41-25-16-14-13-15-24-40-99(10,126-90(148)70(49-72(102)131)120-92(150)80(57(8)129)125-89(147)67(46-54(4)5)122-96(100)155)95(154)121-66(45-53(2)3)87(145)115-62(33-23-26-42-101)86(144)124-79(56(7)128)91(149)117-65(37-39-77(137)138)85(143)116-64(36-38-76(135)136)81(139)110-51-74(133)113-71(94(152)153)50-73(103)132;3-2(4,5)1(6)7/h13-14,17-22,29-32,53-57,61-71,78-80,128-129H,12,15-16,23-28,33-52,101H2,1-11H3,(H2,102,131)(H2,103,132)(H,110,139)(H,111,140)(H,112,130)(H,113,133)(H,114,141)(H,115,145)(H,116,143)(H,117,149)(H,118,146)(H,119,142)(H,120,150)(H,121,154)(H,122,155)(H,123,134)(H,124,144)(H,125,147)(H,126,148)(H,127,151)(H,135,136)(H,137,138)(H,152,153)(H4,104,105,108)(H4,106,107,109);(H,6,7)/b14-13-;/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,99-,100-;/m0./s1
InChIKey
GGEGRVPPJGZDBZ-FXFMIHBTSA-N
Chemical Structure
2D Structure
2D structure of Sah-sos1A tfa
CAS: 2896737-31-6
CID: 168447642
Formula: C102H160F3N27O30
MW: 2301.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2301.5
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count36
Rotatable Bond Count64
Exact Mass2301.1810061
Monoisotopic Mass2300.1776513
Topological Polar Surface Area949 Ų
Heavy Atom Count162
Formal Charge0
Complexity4890
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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