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S961

CAT: 0931-TP1795-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1795-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1083433-49-1
Target
IGF-1R
Related Pathways
Tyrosine Kinase/Adaptors
Bioactivity
S961 is a high-affinity, selective insulin receptor (IR) antagonist with IC50 values of 0.048 nM for HIR-A, 0.027 nM for HIR-B, and 630 nM for human insulin-like growth factor I receptor (HIGF-IR) in scintillation proximity assays.
Molecular Formula
C211H297N55O71S2
Molecular Weight
4804.13
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Gly-Ser-Leu-Asp-Glu-Ser-Phe-Tyr-Asp-Trp-Phe-Glu-Arg-Gln-Leu-Gly-Gly-Gly-Ser-Gly-Gly-Ser-Ser-Leu-Glu-Glu-Glu-Trp-Ala-Gln-Ile-Gln-Cys(1)-Glu-Val-Trp-Gly-Arg-Gly-Cys(1)-Pro-Ser-Tyr-OH

S961 is a biosynthetic insulin receptor antagonist that inhibits cellular proliferation and colony formation in breast tumour cells.

CAS Number1083433-49-1
PubChem CID176454277
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(4R,10S,16S,19S,22S,25R)-10-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC211H295N55O71S2
Molecular Weight4802
XLogP-16
Topological Polar Surface Area2090
Hydrogen Bond Donor Count71
Hydrogen Bond Acceptor Count76
Rotatable Bond Count140
Heavy Atom Count339
Formal Charge0
Complexity12200
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)C(C)C)CC2=CNC3=CC=CC=C32)CCCNC(=N)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC9=CNC1=CC=CC=C19)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CN
InChI
InChI=1S/C211H295N55O71S2/c1-12-105(10)174(207(334)247-125(50-59-155(214)276)187(314)263-151-99-338-339-100-152(208(335)266-69-27-40-153(266)205(332)262-150(98-272)203(330)259-144(209(336)337)76-110-43-47-115(274)48-44-110)237-164(285)92-230-176(303)122(38-25-67-220-210(216)217)233-163(284)91-231-178(305)139(77-111-83-222-119-35-22-19-32-116(111)119)258-206(333)173(104(8)9)264-188(315)132(246-204(151)331)57-66-170(296)297)265-189(316)126(51-60-156(215)277)238-175(302)106(11)232-190(317)140(78-112-84-223-120-36-23-20-33-117(112)120)254-185(312)130(55-64-168(292)293)242-182(309)127(52-61-165(286)287)241-183(310)129(54-63-167(290)291)243-191(318)134(71-102(4)5)250-201(328)149(97-271)261-200(327)147(95-269)236-162(283)90-227-160(281)88-229-179(306)145(93-267)235-161(282)89-226-158(279)86-225-159(280)87-228-177(304)133(70-101(2)3)248-184(311)124(49-58-154(213)275)240-180(307)123(39-26-68-221-211(218)219)239-181(308)128(53-62-166(288)289)244-193(320)136(73-107-28-15-13-16-29-107)252-196(323)141(79-113-85-224-121-37-24-21-34-118(113)121)255-198(325)143(81-172(300)301)257-195(322)138(75-109-41-45-114(273)46-42-109)251-194(321)137(74-108-30-17-14-18-31-108)253-202(329)148(96-270)260-186(313)131(56-65-169(294)295)245-197(324)142(80-171(298)299)256-192(319)135(72-103(6)7)249-199(326)146(94-268)234-157(278)82-212/h13-24,28-37,41-48,83-85,101-106,122-153,173-174,222-224,267-274H,12,25-27,38-40,49-82,86-100,212H2,1-11H3,(H2,213,275)(H2,214,276)(H2,215,277)(H,225,280)(H,226,279)(H,227,281)(H,228,304)(H,229,306)(H,230,303)(H,231,305)(H,232,317)(H,233,284)(H,234,278)(H,235,282)(H,236,283)(H,237,285)(H,238,302)(H,239,308)(H,240,307)(H,241,310)(H,242,309)(H,243,318)(H,244,320)(H,245,324)(H,246,331)(H,247,334)(H,248,311)(H,249,326)(H,250,328)(H,251,321)(H,252,323)(H,253,329)(H,254,312)(H,255,325)(H,256,319)(H,257,322)(H,258,333)(H,259,330)(H,260,313)(H,261,327)(H,262,332)(H,263,314)(H,264,315)(H,265,316)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,336,337)(H4,216,217,220)(H4,218,219,221)/t105-,106-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,173-,174-/m0/s1
InChIKey
IDFBWNQZXDXGGL-NROXGFMBSA-N
Chemical Structure
2D Structure
2D structure of H-Gly-Ser-Leu-Asp-Glu-Ser-Phe-Tyr-Asp-Trp-Phe-Glu-Arg-Gln-Leu-Gly-Gly-Gly-Ser-Gly-Gly-Ser-Ser-Leu-Glu-Glu-Glu-Trp-Ala-Gln-Ile-Gln-Cys(1)-Glu-Val-Trp-Gly-Arg-Gly-Cys(1)-Pro-Ser-Tyr-OH
CAS: 1083433-49-1
CID: 176454277
Formula: C211H295N55O71S2
MW: 4802
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4802
XLogP3-16
Hydrogen Bond Donor Count71
Hydrogen Bond Acceptor Count76
Rotatable Bond Count140
Exact Mass4801.0672446
Monoisotopic Mass4799.0605350
Topological Polar Surface Area2090 Ų
Heavy Atom Count339
Formal Charge0
Complexity12200
Isotope Atom Count0
Defined Atom Stereocenter Count36
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M23202-01S961
HY-P2093AS961 (TFA)
HY-P2093B-01S961 (acetate)
MBS5763621S961 TFA
MBS5817946S961 acetate
051-86S961 / Insulin Receptor Antagonist
M30060S961 TFA (1083433-49-1 free base)

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