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A 9387

CAT: 0931-T26460-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26460-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3161-15-7
Target
Others, Topoisomerase
Related Pathways
DNA Damage/DNA Repair, Others
Bioactivity
A 9387 is an inhibitor of resolvase protein.
Smiles
OC1=C(Br)C=C(Cl)C=C1SC1=C(O)C(Br)=CC(Cl)=C1
Molecular Formula
C12H6Br2Cl2O2S
Molecular Weight
444.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 9387

inhibits reolvase binding to the res site; structure given in first source

CAS Number3161-15-7
PubChem CID1965840
IUPAC Name2-bromo-6-(3-bromo-5-chloro-2-hydroxyphenyl)sulfanyl-4-chlorophenol
Molecular FormulaC12H6Br2Cl2O2S
Molecular Weight445.0
XLogP5.9
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity285
SMILES
C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Br)O)O)Br)Cl
InChI
InChI=1S/C12H6Br2Cl2O2S/c13-7-1-5(15)3-9(11(7)17)19-10-4-6(16)2-8(14)12(10)18/h1-4,17-18H
InChIKey
GAKNPUYHWSZTIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 9387
CAS: 3161-15-7
CID: 1965840
Formula: C12H6Br2Cl2O2S
MW: 445.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.0
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass443.78118
Monoisotopic Mass441.78323
Topological Polar Surface Area65.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity285
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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