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MRT-81

CAT: 0013-GTR19164748-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164748-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MRT-81 is a potent smoothened (SMO) receptor antagonist effective in both human and rodent systems, inhibiting Hedgehog signaling with an IC50 of 41 nM in Shh-Light2 cells. This compound is a valuable research tool for studying the Hedgehog pathway's role in cancer, applicable in both in vitro and in vivo experimental models.
CAS Number
1263132-08-6
Product Name Alternative
Shh-light2 cells, rat granule cell precursors, Smoothened, smoothened, Smo, rodent, BODIPY-cyclopamine, C3H10T1/2 cells, human, Hedgehog, Inhibitor, MRT81, MRT 81, MRT-81, inhibit
Field of Research
Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
Purity
98.31% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:2.5 mg/mL (4.5 mM) ; DMSO:50 mg/mL (89.99 mM)
Smiles
COc1cc (cc (OC) c1OC) C (=O) NC (=S) Nc1ccc (C) c (NC (=O) c2ccc (cc2) -c2ccccc2) c1
Molecular Formula
C31H29N3O5S
Molecular Weight
555.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(2-Methyl-5-(3-(3,4,5-trimethoxybenzoyl)thioureido)phenyl)-[1,1'-biphenyl]-4-carboxamide
CAS Number1263132-08-6
PubChem CID56964692
IUPAC Name3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamothioyl]benzamide
Molecular FormulaC31H29N3O5S
Molecular Weight555.6
XLogP6.3
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity831
SMILES
CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H29N3O5S/c1-19-10-15-24(32-31(40)34-30(36)23-16-26(37-2)28(39-4)27(17-23)38-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,40)
InChIKey
CTXQODCQOSYYDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-Methyl-5-(3-(3,4,5-trimethoxybenzoyl)thioureido)phenyl)-[1,1'-biphenyl]-4-carboxamide
CAS: 1263132-08-6
CID: 56964692
Formula: C31H29N3O5S
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass555.18279221
Monoisotopic Mass555.18279221
Topological Polar Surface Area130 Ų
Heavy Atom Count40
Formal Charge0
Complexity831
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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