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Echistatin

CAT: 0931-TP2098Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0931-TP2098Size:100 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
154303-05-6
Target
Integrin
Related Pathways
Cytoskeletal Signaling
Bioactivity
Potent irreversible αVβ3 integrin antagonist (Ki = 0.27 nM) . Disrupts attachment of osteoclasts to bone and inhibits bone reabsorption (IC50 = 0.1 nM) . Prevents ADP-induced platelet aggregation via inhibition of glycoprotein IIb/IIIa (GpIIb/IIIa, αIIbβ3) receptors (IC50 = 30 nM) in vitro.
Molecular Formula
C217H341N71O74S9
Molecular Weight
5417.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 90488810
CAS Number154303-05-6
PubChem CID90488810
IUPAC Name5-[[15a-[2-[[1-[[4-amino-1-[2-[[1-[[6-amino-1-[[2-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4a,35,44,62-tetrakis(4-aminobutyl)-26a,98-bis(2-amino-2-oxoethyl)-38-benzyl-56-butan-2-yl-29a,65,71-tris(3-carbamimidamidopropyl)-24,47-bis(2-carboxyethyl)-12a,77,80,86,89-pentakis(carboxymethyl)-7a,53-bis(1-hydroxyethyl)-21-(hydroxymethyl)-92-[(4-hydroxyphenyl)methyl]-68-methyl-41-(2-methylpropyl)-83-(2-methylsulfanylethyl)-2a,5a,8,8a,10a,11,13a,17,20,23,25a,26,28a,31a,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-heptatriacontaoxo-3,4,17a,18a,21a,22a,29,30-octathia-a,3a,6a,7,9a,10,11a,14a,16,19,22,24a,25,27a,30a,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontazapentacyclo[57.50.10.86,32.49,95.012,16]hentriacontahectan-27-yl]amino]-4-amino-5-oxopentanoic acid
Molecular FormulaC217H341N71O74S9
Molecular Weight5417
XLogP-38.7
Topological Polar Surface Area2590
Hydrogen Bond Donor Count80
Hydrogen Bond Acceptor Count94
Rotatable Bond Count102
Heavy Atom Count371
Formal Charge0
Complexity13600
SMILES
CCC(C)C1C(=O)NC2CSSCC(NC(=O)C(NC(=O)C3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3)C(C)O)CCCCN)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCNC(=N)N)C)CCCNC(=N)N)CC(=O)O)CC(=O)O)CCSC)CC(=O)O)CC(=O)O)CC6=CC=C(C=C6)O)C(=O)N4)CO)CCC(=O)O)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CCC(=O)O)CCCCN)CC(C)C)CC7=CC=CC=C7)CCCCN)CC(=O)N)CCCNC(=N)N)CC(=O)O)C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N9CCCC9C(=O)NC(CC1=CNC=N1)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O
InChI
InChI=1S/C217H341N71O74S9/c1-11-102(4)166-208(356)278-143-97-370-371-99-145(212(360)288-71-32-46-148(288)206(354)260-121(43-28-67-239-217(233)234)183(331)271-136(79-152(226)296)211(359)287-70-31-47-149(287)207(355)270-128(76-110-85-235-100-245-110)190(338)251-113(35-15-20-59-218)174(322)243-89-156(300)285-68-29-44-146(285)204(352)247-104(6)171(319)284-169(107(9)292)213(361)362)280-196(344)135(84-165(316)317)269-202(350)144-98-369-366-94-140-199(347)256-120(42-27-66-238-216(231)232)182(330)265-130(78-151(225)295)191(339)275-139(198(346)255-118(39-19-24-63-222)181(329)262-126(74-108-33-13-12-14-34-108)188(336)261-125(73-101(2)3)187(335)253-116(37-17-22-61-220)180(328)257-122(53-56-159(304)305)175(323)241-88-155(299)281-167(105(7)290)210(358)282-166)93-365-364-92-138(273-172(320)112(223)52-55-158(302)303)197(345)258-123(54-57-160(306)307)184(332)272-137(91-289)177(325)244-90-157(301)286-69-30-45-147(286)205(353)277-142(203(351)276-140)96-368-367-95-141(201(349)264-129(77-150(224)294)176(324)242-86-153(297)248-115(36-16-21-60-219)186(334)283-168(106(8)291)209(357)279-144)274-189(337)127(75-109-48-50-111(293)51-49-109)263-194(342)134(83-164(314)315)268-195(343)133(82-163(312)313)266-185(333)124(58-72-363-10)259-193(341)132(81-162(310)311)267-192(340)131(80-161(308)309)249-154(298)87-240-173(321)114(40-25-64-236-214(227)228)250-170(318)103(5)246-178(326)119(41-26-65-237-215(229)230)252-179(327)117(254-200(143)348)38-18-23-62-221/h12-14,33-34,48-51,85,100-107,112-149,166-169,289-293H,11,15-32,35-47,52-84,86-99,218-223H2,1-10H3,(H2,224,294)(H2,225,295)(H2,226,296)(H,235,245)(H,240,321)(H,241,323)(H,242,324)(H,243,322)(H,244,325)(H,246,326)(H,247,352)(H,248,297)(H,249,298)(H,250,318)(H,251,338)(H,252,327)(H,253,335)(H,254,348)(H,255,346)(H,256,347)(H,257,328)(H,258,345)(H,259,341)(H,260,354)(H,261,336)(H,262,329)(H,263,342)(H,264,349)(H,265,330)(H,266,333)(H,267,340)(H,268,343)(H,269,350)(H,270,355)(H,271,331)(H,272,332)(H,273,320)(H,274,337)(H,275,339)(H,276,351)(H,277,353)(H,278,356)(H,279,357)(H,280,344)(H,281,299)(H,282,358)(H,283,334)(H,284,319)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,361,362)(H4,227,228,236)(H4,229,230,237)(H4,231,232,238)(H4,233,234,239)
InChIKey
KZMZKUVIDVBQGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 90488810
CAS: 154303-05-6
CID: 90488810
Formula: C217H341N71O74S9
MW: 5417
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight5417
XLogP3-38.7
Hydrogen Bond Donor Count80
Hydrogen Bond Acceptor Count94
Rotatable Bond Count102
Exact Mass5415.2656222
Monoisotopic Mass5413.2589126
Topological Polar Surface Area2590 Ų
Heavy Atom Count371
Formal Charge0
Complexity13600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count48
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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