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BRD 0476

CAT: 1410-M11273-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M11273-03Size:50 mg
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Description
BRD 0476 (ML187) is a selective, moderate inhibitor of ubiquitin-specific peptidase 9X (USP9X) .
CAS Number
1314958-91-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
674.769
Molecular Formula
C35H38N4O8S
Notes
Research use only, not for human use.
Receptor
DUB

Chemical Information

1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea

1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea is a member of naphthalenes.

CAS Number1314958-91-2
PubChem CID46907798
IUPAC Name1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
Molecular FormulaC35H38N4O8S
Molecular Weight674.8
XLogP4.1
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1220
SMILES
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC6=C(C=C5)OCCO6)[C@@H](C)CO
InChI
InChI=1S/C35H38N4O8S/c1-22-19-39(23(2)21-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-24-8-4-5-10-26(24)28)33(27)47-32(22)20-38(3)48(43,44)25-14-15-30-31(18-25)46-17-16-45-30/h4-15,18,22-23,32,40H,16-17,19-21H2,1-3H3,(H2,36,37,42)/t22-,23+,32+/m1/s1
InChIKey
YDFFDCBBGWXONN-MODXFSQWSA-N
Chemical Structure
2D Structure
2D structure of 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
CAS: 1314958-91-2
CID: 46907798
Formula: C35H38N4O8S
MW: 674.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.8
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass674.24103536
Monoisotopic Mass674.24103536
Topological Polar Surface Area155 Ų
Heavy Atom Count48
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-155188NWP-0476

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