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BRD0539

CAT: 0013-GTR19202057Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202057Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD0539 is a cell-permeable small molecule inhibitor of Streptococcus pyogenes Cas9 (SpCas9) . It functions by preventing the binding of SpCas9 to DNA, thereby blocking its nuclease activity. This inhibitor is a valuable research tool for controlling CRISPR-Cas9 genome editing in both cellular and animal models.
CAS Number
1403838-79-8
Field of Research
Infectious Disease & Virology, Molecular Biology
Purity
98.03% (May vary between batches)
Smiles
[H][C@]12CCN ([C@@]1 ([H]) c1cc (ccc1N[C@H]2CO) -c1ccccc1F) S (=O) (=O) c1ccc (C) cc1
Molecular Formula
C25H25FN2O3S
Molecular Weight
452.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

((3aR,4R,9bR)-8-(2-Fluorophenyl)-1-tosyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl)methanol
CAS Number1403838-79-8
PubChem CID54666326
IUPAC Name[(3aR,4R,9bR)-8-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
Molecular FormulaC25H25FN2O3S
Molecular Weight452.5
XLogP4.2
Topological Polar Surface Area78
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity751
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N[C@H]3CO
InChI
InChI=1S/C25H25FN2O3S/c1-16-6-9-18(10-7-16)32(30,31)28-13-12-20-24(15-29)27-23-11-8-17(14-21(23)25(20)28)19-4-2-3-5-22(19)26/h2-11,14,20,24-25,27,29H,12-13,15H2,1H3/t20-,24+,25-/m1/s1
InChIKey
CZOIXFMISSBIJL-DCEDVJGZSA-N
Chemical Structure
2D Structure
2D structure of ((3aR,4R,9bR)-8-(2-Fluorophenyl)-1-tosyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinolin-4-yl)methanol
CAS: 1403838-79-8
CID: 54666326
Formula: C25H25FN2O3S
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass452.15699200
Monoisotopic Mass452.15699200
Topological Polar Surface Area78 Ų
Heavy Atom Count32
Formal Charge0
Complexity751
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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