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MK-2748

CAT: 0931-T71276-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T71276-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1193902-95-2
Target
Others
Related Pathways
Others
Bioactivity
MK-2748 is an inhibitor of NS3 protease, hepatitis C virus.
Smiles
N(C(=O)[C@H]1N2C(=O)[C@@H](NC(=O)O[C@]3([C@@](CCC3)(CCCCCN4C(O[C@](C1)(C2)[H])=NC=5C(C4=O)=CC=C(OC)C5)[H])[H])[C@@H]6CCCC6)[C@@]7(C(NS(=O)(=O)C8(C)CC8)=O)[C@H](C=C)C7
Molecular Formula
C42H56N6O10S
Molecular Weight
836.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mk-2748

MK-2748 is under investigation in clinical trial NCT01593735 (A Multiple Dose Study to Evaluate the Safety and Efficacy of MK-2748 in Hepatitis C-Infected Participants (MK-2748-002 AM1)).

CAS Number1193902-95-2
PubChem CID45107289
IUPAC Name(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
Molecular FormulaC42H56N6O10S
Molecular Weight837.0
XLogP5
Topological Polar Surface Area210
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count59
Formal Charge0
Complexity1830
SMILES
CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5CCCCCN6C(=O)C7=C(C=C(C=C7)OC)N=C6O4)C8CCCC8
InChI
InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1
InChIKey
HMYVZDWJFQOHCD-XEZGQWAWSA-N
Chemical Structure
2D Structure
2D structure of Mk-2748
CAS: 1193902-95-2
CID: 45107289
Formula: C42H56N6O10S
MW: 837.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.0
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass836.37786318
Monoisotopic Mass836.37786318
Topological Polar Surface Area210 Ų
Heavy Atom Count59
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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