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BRD-7880

CAT: 0931-T70600-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70600-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1456542-69-0
Target
Others, Aurora Kinase
Related Pathways
Others, Chromatin/Epigenetic, Cell Cycle/Checkpoint
Bioactivity
BRD-7880 is a potent and highly specific inhibitor of aurora kinases B and C.
Smiles
O=C1C=2C(O[C@@H](CN(CC=3C=C4C(=CC3)OCO4)C)[C@@H](C)CN1[C@H](CO)C)=CC=C(NC(NC5=CC=C(OC)C=C5)=O)C2
Molecular Formula
C32H38N4O7
Molecular Weight
590.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea is a member of ureas.

CAS Number1456542-69-0
PubChem CID44484893
IUPAC Name1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
Molecular FormulaC32H38N4O7
Molecular Weight590.7
XLogP3.6
Topological Polar Surface Area122
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity918
SMILES
C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO
InChI
InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1
InChIKey
NGRSXEMLDRQNMH-LPBFERMMSA-N
Chemical Structure
2D Structure
2D structure of 1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
CAS: 1456542-69-0
CID: 44484893
Formula: C32H38N4O7
MW: 590.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass590.27404956
Monoisotopic Mass590.27404956
Topological Polar Surface Area122 Ų
Heavy Atom Count43
Formal Charge0
Complexity918
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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