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MRT-81

CAT: 0931-T9532-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T9532-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1263132-08-6
Target
Hedgehog/Smoothened, Smo
Related Pathways
GPCR/G Protein, Stem Cells
Purity
0.9972
Bioactivity
MRT-81 is a potent antagonist of human and rodent smoothened receptors that inhibits hedgehog activity with an IC50 value of 41 nM in Shh-light2 cells.It is used in the study of cancer.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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