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Dalazatide

CAT: 0931-T76280-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T76280-02Size:50 mg
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CAS Number
1081110-69-1
Target
Potassium Channel
Related Pathways
Membrane transporter/Ion channel
Bioactivity
Dalazatide (ShK-186) is a specific inhibitor of the Kv1.3 potassium channel, used in research on autoimmune conditions such as multiple sclerosis (MS), lupus erythematosus, psoriasis, rheumatoid arthritis, type 1 diabetes, and inflammatory bowel disease [1] [2] [3].
Molecular Formula
C184H296N57O55PS7
Molecular Weight
4442.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dalazatide
CAS Number1081110-69-1
PubChem CID86278334
IUPAC Name2-[(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-31-[[(2S)-2-[[(2R)-2-[acetyl-[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-[2-(2-aminoethoxy)ethoxy]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-10,51,75,87-tetrakis(4-aminobutyl)-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-36-carbamoyl-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-4-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectan-25-yl]acetic acid
Molecular FormulaC184H296N57O55PS7
Molecular Weight4442
XLogP-16.9
Topological Polar Surface Area2020
Hydrogen Bond Donor Count66
Hydrogen Bond Acceptor Count73
Rotatable Bond Count83
Heavy Atom Count304
Formal Charge0
Complexity10300
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC5=CC=CC=C5)CO)CC(C)C)CCCNC(=N)N)CC6=CC=C(C=C6)O)CCCCN)CCSC)CO)CC7=CNC=N7)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)O)C)CC8=CC=CC=C8)CCC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@](CCCNC(=N)N)(N(C(=O)C)C(=O)[C@H](CC9=CC=C(C=C9)OP(=O)(O)O)N)OCCOCCN)C(=O)N)[C@@H](C)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CO)CCCCN)[C@@H](C)CC)[C@@H](C)O)CC(=O)O
InChI
InChI=1S/C184H296N57O55PS7/c1-14-94(5)139-172(283)223-124(79-138(254)255)162(273)238-144(100(11)249)176(287)236-140(95(6)15-2)178(289)240-68-33-46-135(240)171(282)217-112(41-24-28-61-187)152(263)224-125(82-242)163(274)212-116(45-32-66-204-182(197)198)153(264)229-134-91-304-303-89-132-168(279)214-114(43-30-64-202-180(193)194)148(259)210-113(42-25-29-62-188)156(267)237-143(99(10)248)175(286)232-130(147(258)206-81-137(253)234-141(97(8)246)174(285)227-129(145(192)256)86-299-301-90-133(169(280)235-139)231-166(277)128(85-245)233-179(290)184(58-34-67-205-183(199)200,295-71-70-294-69-63-189)241(101(12)250)177(288)109(190)74-104-49-53-108(54-50-104)296-297(291,292)293)87-300-302-88-131(228-154(265)117(55-56-136(191)252)215-158(269)120(75-102-35-18-16-19-36-102)218-146(257)96(7)208-173(284)142(98(9)247)239-170(134)281)167(278)213-111(40-23-27-60-186)150(261)222-123(78-106-80-201-92-207-106)161(272)226-126(83-243)164(275)216-118(57-72-298-13)155(266)209-110(39-22-26-59-185)149(260)220-122(77-105-47-51-107(251)52-48-105)159(270)211-115(44-31-65-203-181(195)196)151(262)219-119(73-93(3)4)157(268)225-127(84-244)165(276)221-121(160(271)230-132)76-103-37-20-17-21-38-103/h16-21,35-38,47-54,80,92-100,109-135,139-144,242-249,251H,14-15,22-34,39-46,55-79,81-91,185-190H2,1-13H3,(H2,191,252)(H2,192,256)(H,201,207)(H,206,258)(H,208,284)(H,209,266)(H,210,259)(H,211,270)(H,212,274)(H,213,278)(H,214,279)(H,215,269)(H,216,275)(H,217,282)(H,218,257)(H,219,262)(H,220,260)(H,221,276)(H,222,261)(H,223,283)(H,224,263)(H,225,268)(H,226,272)(H,227,285)(H,228,265)(H,229,264)(H,230,271)(H,231,277)(H,232,286)(H,233,290)(H,234,253)(H,235,280)(H,236,287)(H,237,267)(H,238,273)(H,239,281)(H,254,255)(H4,193,194,202)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)(H2,291,292,293)/t94-,95-,96-,97+,98+,99+,100+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130?,131-,132-,133-,134-,135-,139-,140-,141-,142-,143-,144-,184+/m0/s1
InChIKey
GORAHSAIYZMTHZ-LBFSFEBVSA-N
Chemical Structure
2D Structure
2D structure of Dalazatide
CAS: 1081110-69-1
CID: 86278334
Formula: C184H296N57O55PS7
MW: 4442
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4442
XLogP3-16.9
Hydrogen Bond Donor Count66
Hydrogen Bond Acceptor Count73
Rotatable Bond Count83
Exact Mass4439.9933468
Monoisotopic Mass4438.9899920
Topological Polar Surface Area2020 Ų
Heavy Atom Count304
Formal Charge0
Complexity10300
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-P3507-01Dalazatide
GTR19133803-01Dalazatide HCl
HY-P3507A-01Dalazatide (TFA)
BD184507-01Dalazatide TFA

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