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BR351 precursor

CAT: 0804-HY-43586Size: 1 EachDry Ice: NoHazardous: No
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Description
BR351 precursor is a precursor of BR351. BR351 is a brain penetrant MMP inhibitor with IC50s of 4, 2, 11, 50 nM for MMP2, MMP8, MMP9 and MMP13, respectively[1].
CAS Number
960113-89-7
UNSPSC
12352005
Target
MMP
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/BR351_precursor.html
Solubility
10 mM in DMSO
Smiles
CC(C)[C@@H](N(S(=O)(C1=CC=C(OCCOS(=O)(C2=CC=C(C)C=C2)=O)C=C1)=O)CC3=CC=CC=C3)C(NO)=O
Molecular Formula
C27H32N2O8S2
Molecular Weight
576.68
References & Citations
[1]Wagner S, et al. Novel fluorinated derivatives of the broad-spectrum MMP inhibitors N-hydroxy-2 (R) -[[ (4-methoxyphenyl) sulfonyl] (benzyl) - and (3-picolyl) -amino]-3-methyl-butanamide as potential tools for the molecular imaging of activated MMPs with PET. J Med Chem. 2007 Nov 15;50 (23) :5752-64.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BR351 precursor
CAS Number960113-89-7
PubChem CID23656294
IUPAC Name2-[4-[benzyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
Molecular FormulaC27H32N2O8S2
Molecular Weight576.7
XLogP4.1
Topological Polar Surface Area156
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count39
Formal Charge0
Complexity955
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)[C@H](C(C)C)C(=O)NO
InChI
InChI=1S/C27H32N2O8S2/c1-20(2)26(27(30)28-31)29(19-22-7-5-4-6-8-22)38(32,33)24-15-11-23(12-16-24)36-17-18-37-39(34,35)25-13-9-21(3)10-14-25/h4-16,20,26,31H,17-19H2,1-3H3,(H,28,30)/t26-/m1/s1
InChIKey
IBVQTYQWCWLOAY-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of BR351 precursor
CAS: 960113-89-7
CID: 23656294
Formula: C27H32N2O8S2
MW: 576.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.7
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass576.16000833
Monoisotopic Mass576.16000833
Topological Polar Surface Area156 Ų
Heavy Atom Count39
Formal Charge0
Complexity955
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3845100-01BR351 precursor
A20658-5BR351 precursor 5mg
A20658-100BR351 precursor 100mg
A20658-50BR351 precursor 50mg
A20658-25BR351 precursor 25mg
A20658-10BR351 precursor 10mg
A20658-1BR351 precursor 1mg
MBS3843081-01BR351
A18617-100BR351 100mg
A18617-5BR351 5mg

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