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UMI-77

CAT: 0607-B4881-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-B4881-5.1Size:10 mM (in 1mL DMSO)
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Description
Mcl-1 inhibitor, novel
CAS Number
518303-20-3
Product Name Alternative
2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
Field of Research
Apoptosis Bcl-2 Family
Purity
0.9803
Form
A solid
Solubility
≥23.4 mg/mL in DMSO; insoluble in H2O; ≥7.2 mg/mL in EtOH
Smiles
C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br
Molecular Formula
C18H14BrNO5S2
Molecular Weight
468.34
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Umi-77

an Mcl-1 inhibitor; structure in first source

CAS Number518303-20-3
PubChem CID992586
IUPAC Name2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
Molecular FormulaC18H14BrNO5S2
Molecular Weight468.3
XLogP4.1
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity618
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
InChIKey
WUGANDSUVKXMEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Umi-77
CAS: 518303-20-3
CID: 992586
Formula: C18H14BrNO5S2
MW: 468.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.3
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass466.94968
Monoisotopic Mass466.94968
Topological Polar Surface Area137 Ų
Heavy Atom Count27
Formal Charge0
Complexity618
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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