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MRT-92

CAT: 0013-GTR19239330-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239330-01Size:25 mg
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Description
MRT-92 is a potent Smoothened (Smo) antagonist with a Ki of 0.7 nM, inhibiting the Hedgehog pathway. It suppresses cerebellar granule cell proliferation (IC50=0.4 nM) and is used in research models for cerebellar gliomas, including in vitro and in vivo studies.
CAS Number
1428315-82-5
Field of Research
Pharmacology & Drug Discovery, Stem Cell & Developmental Biology
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
Storage Conditions
-20°C
Notes
For research use only.

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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