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MRT-92

CAT: 0931-T200033-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T200033-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1428315-82-5
Target
Hedgehog/Smoothened, Smo
Related Pathways
Stem Cells, GPCR/G Protein
Bioactivity
MRT-92 is an antagonist of Smoothened (Smo) with anti-cancer activity, featuring a binding affinity (Ki) of 0.7 nM. It inhibits the Hedgehog signaling pathway by obstructing the overlapping binding sites within the transmembrane domain of the Smoothened receptor and suppresses the proliferation of cerebellar granule cells in rodents (IC50=0.4 nM) . MRT-92 is utilized for research into cerebellar gliomas.
Smiles
O=C(NC(=N)NC1=CC=C(C(=C1)NC(=O)C2=CC=C(C=C2)CCC=3C=CC=CC3)C)C4=CC(OC)=C(OC)C(OC)=C4
Molecular Formula
C33H34N4O5
Molecular Weight
566.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mrt-92

antineoplastic; structure in first source

CAS Number1428315-82-5
PubChem CID136235465
IUPAC Name3,4,5-trimethoxy-N-[N'-[4-methyl-3-[[4-(2-phenylethyl)benzoyl]amino]phenyl]carbamimidoyl]benzamide
Molecular FormulaC33H34N4O5
Molecular Weight566.6
XLogP6.1
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity872
SMILES
CC1=C(C=C(C=C1)N=C(N)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C33H34N4O5/c1-21-10-17-26(35-33(34)37-32(39)25-18-28(40-2)30(42-4)29(19-25)41-3)20-27(21)36-31(38)24-15-13-23(14-16-24)12-11-22-8-6-5-7-9-22/h5-10,13-20H,11-12H2,1-4H3,(H,36,38)(H3,34,35,37,39)
InChIKey
TVUOHEUCOWBVRU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mrt-92
CAS: 1428315-82-5
CID: 136235465
Formula: C33H34N4O5
MW: 566.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.6
XLogP36.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass566.25292020
Monoisotopic Mass566.25292020
Topological Polar Surface Area124 Ų
Heavy Atom Count42
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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