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MK 0852

CAT: 0013-GTR19224968-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224968-01Size:100 mg
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Description
MK 0852 is a cyclic heptapeptide antagonist targeting the platelet integrin GP IIb/IIIa. It is utilized in cardiovascular research to study thrombosis and platelet aggregation mechanisms, serving as a tool compound for both in vitro biochemical assays and in vivo experimental models.
CAS Number
138199-64-1
Smiles
O=C1N2[C@] (C (=O) N[C@@H] (CC3=CC=C (CN) C=C3) C (=O) NCC (=O) N[C@@H] (CC (O) =O) C (=O) N[C@H] (C (O) =O) CSSC[C@H] (NC (C) =O) C (=O) N[C@H]1CC (N) =O) (C (C) (C) SC2) [H]
Molecular Formula
C34H47N9O12S3
Molecular Weight
869.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MK 0852

a cyclic heptapeptide antagonist of the platelet GP IIb/IIIa; structure given in first source

CAS Number138199-64-1
PubChem CID164406
IUPAC Name(3R,6R,11R,14S,20S,23R)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxoethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
Molecular FormulaC34H47N9O12S3
Molecular Weight870.0
XLogP-5.9
Topological Polar Surface Area415
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1600
SMILES
CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2C(SCN2C(=O)[C@H](NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O
InChI
InChI=1S/C34H47N9O12S3/c1-16(44)38-22-13-57-58-14-23(33(54)55)42-29(50)20(10-26(47)48)39-25(46)12-37-28(49)19(8-17-4-6-18(11-35)7-5-17)40-31(52)27-34(2,3)56-15-43(27)32(53)21(9-24(36)45)41-30(22)51/h4-7,19-23,27H,8-15,35H2,1-3H3,(H2,36,45)(H,37,49)(H,38,44)(H,39,46)(H,40,52)(H,41,51)(H,42,50)(H,47,48)(H,54,55)/t19-,20-,21+,22-,23-,27+/m0/s1
InChIKey
IHTQUFFCUYSOIH-XSWMAEOJSA-N
Chemical Structure
2D Structure
2D structure of MK 0852
CAS: 138199-64-1
CID: 164406
Formula: C34H47N9O12S3
MW: 870.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight870.0
XLogP3-5.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass869.25063149
Monoisotopic Mass869.25063149
Topological Polar Surface Area415 Ų
Heavy Atom Count58
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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