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CMCoFx1

CAT: 0931-TP2974-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2974-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2853605-24-8
Target
Factor Xa
Related Pathways
Metabolism
Bioactivity
CMCoFx1 is an effective and selective FXIIa cyclic peptide inhibitor. It exhibits high binding affinity for FXIIa (KD: 900 pM) and potent inhibitory activity (Ki: 370 pM) . cMCoFx1 effectively suppresses the intrinsic coagulation pathway, demonstrates high stability in serum, and shows no cytotoxicity.
Smiles
O=C1N2[C@@](CCC2)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]([C@H](CC)C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@]3(CSSC[C@@]4(NC(=O)[C@]([C@H](CC)C)(NC(=O)[C@@]5(CSSC[C@@]1(NC(=O)[C@]([C@H](CC)C)(NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@](CSSC[C@@](C(=O)N7[C@](C(=O)NCC(=O)N[C@@H](C)C(=O)N5)(CCC7)[H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)[H])(NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]([C@@H](C)O)(NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC4=O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]
Molecular Formula
C146H232N52O44S6
Molecular Weight
3612.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cyclo[Ala-Cys(1)-Ile-Cys(2)-Arg-Ala-Thr-Arg-Phe-Cys(3)-Gly-Ser-Gly-Tyr-Asp-Gly-Gly-Ile-Cys(1)-Pro-Arg-Ile-Gly-Arg-Leu-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]
CAS Number2853605-24-8
PubChem CID176419346
IUPAC Name2-[(1R,6aS,7S,10S,13S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,70S,73S,76S,79S,82R,88S,94S,97S)-79-benzyl-6a,13,61-tris[(2S)-butan-2-yl]-10,19,28,31,67,76-hexakis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-37,88-bis(hydroxymethyl)-94-[(4-hydroxyphenyl)methyl]-55,70-dimethyl-22-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
Molecular FormulaC146H232N52O44S6
Molecular Weight3612.1
XLogP-11.7
Topological Polar Surface Area1690
Hydrogen Bond Donor Count57
Hydrogen Bond Acceptor Count56
Rotatable Bond Count51
Heavy Atom Count248
Formal Charge0
Complexity8570
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[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](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC(=O)O)CC5=CC=C(C=C5)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCNC(=N)N)C)[C@@H](C)O)CCCNC(=N)N)CC6=CC=CC=C6)C(=O)N7CCC[C@H]7C(=O)NCC(=O)N[C@H](C(=O)N3)C)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C2=O)CCCNC(=N)N)[C@@H](C)CC)CCCNC(=N)N)CC(C)C)[C@@H](C)CC
InChI
InChI=1S/C146H232N52O44S6/c1-12-69(6)109-135(237)170-59-102(205)173-78(28-18-40-159-141(147)148)119(221)181-84(48-68(4)5)124(226)189-93-63-244-245-64-94-131(233)177-79(29-19-41-160-142(149)150)118(220)172-73(10)114(216)196-112(74(11)201)138(240)180-82(32-22-44-163-145(155)156)122(224)182-86(49-75-26-16-15-17-27-75)126(228)188-92-62-243-247-66-96(191-128(230)89(53-108(213)214)185-129(231)91(61-200)186-127(229)88(52-107(211)212)184-121(223)81(31-21-43-162-144(153)154)176-120(222)80(178-130(93)232)30-20-42-161-143(151)152)139(241)197-46-24-34-98(197)133(235)169-56-101(204)171-72(9)113(215)187-95(132(234)195-111(71(8)14-3)137(239)190-94)65-246-248-67-97(140(242)198-47-25-35-99(198)134(236)179-83(123(225)194-109)33-23-45-164-146(157)158)192-136(238)110(70(7)13-2)193-105(208)55-165-100(203)54-166-115(217)87(51-106(209)210)183-125(227)85(50-76-36-38-77(202)39-37-76)174-103(206)57-167-116(218)90(60-199)175-104(207)58-168-117(92)219/h15-17,26-27,36-39,68-74,78-99,109-112,199-202H,12-14,18-25,28-35,40-67H2,1-11H3,(H,165,203)(H,166,217)(H,167,218)(H,168,219)(H,169,235)(H,170,237)(H,171,204)(H,172,220)(H,173,205)(H,174,206)(H,175,207)(H,176,222)(H,177,233)(H,178,232)(H,179,236)(H,180,240)(H,181,221)(H,182,224)(H,183,227)(H,184,223)(H,185,231)(H,186,229)(H,187,215)(H,188,228)(H,189,226)(H,190,239)(H,191,230)(H,192,238)(H,193,208)(H,194,225)(H,195,234)(H,196,216)(H,209,210)(H,211,212)(H,213,214)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t69-,70-,71-,72-,73-,74+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,109-,110-,111-,112-/m0/s1
InChIKey
RIJWOHFMKCDBCT-BAJQEGPHSA-N
Chemical Structure
2D Structure
2D structure of cyclo[Ala-Cys(1)-Ile-Cys(2)-Arg-Ala-Thr-Arg-Phe-Cys(3)-Gly-Ser-Gly-Tyr-Asp-Gly-Gly-Ile-Cys(1)-Pro-Arg-Ile-Gly-Arg-Leu-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]
CAS: 2853605-24-8
CID: 176419346
Formula: C146H232N52O44S6
MW: 3612.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3612.1
XLogP3-11.7
Hydrogen Bond Donor Count57
Hydrogen Bond Acceptor Count56
Rotatable Bond Count51
Exact Mass3610.5872807
Monoisotopic Mass3609.5839259
Topological Polar Surface Area1690 Ų
Heavy Atom Count248
Formal Charge0
Complexity8570
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19069625-01CMCoFx1

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