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SMARCA2/4-ligand-2

CAT: 0804-HY-159545Size: 1 EachDry Ice: NoHazardous: No
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Description
SMARCA2/4-ligand-2 is a ligand for target protein for pROTAC.
CAS Number
2568281-88-7
UNSPSC
12352005
Target
Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/smarca2-4-ligand-2.html
Smiles
NC1=C(C=C(C2=C(C=CC=C2)O)N=N1)N3CC4N(C5=NC=C(Br)C=N5)C(CC4)C3
Molecular Formula
C20H20BrN7O
Molecular Weight
454.32
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SMARCA2/4-ligand-2
CAS Number2568281-88-7
PubChem CID155391293
IUPAC Name2-[6-amino-5-[8-(5-bromopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
Molecular FormulaC20H20BrN7O
Molecular Weight454.3
XLogP2.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity549
SMILES
C1CC2CN(CC1N2C3=NC=C(C=N3)Br)C4=CC(=NN=C4N)C5=CC=CC=C5O
InChI
InChI=1S/C20H20BrN7O/c21-12-8-23-20(24-9-12)28-13-5-6-14(28)11-27(10-13)17-7-16(25-26-19(17)22)15-3-1-2-4-18(15)29/h1-4,7-9,13-14,29H,5-6,10-11H2,(H2,22,26)
InChIKey
FZHYMONVYFHKFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SMARCA2/4-ligand-2
CAS: 2568281-88-7
CID: 155391293
Formula: C20H20BrN7O
MW: 454.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.3
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass453.09127
Monoisotopic Mass453.09127
Topological Polar Surface Area104 Ų
Heavy Atom Count29
Formal Charge0
Complexity549
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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GTR19238251-01SMARCA2/4-ligand-2
T204542-01SMARCA2/4-ligand-4
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GTR19239337-01SMARCA2/4-ligand-3
T89330-01SMARCA2/4-ligand-1
GTR19258762-01SMARCA2/4-ligand-5
T212116-01SMARCA2/4 Ligand-Linker Conjugate 2
GTR19257881-01PBRM1/SMARCA2,4-ligand-1
GTR19275136-01SMARCA2 Ligand-Linker Conjugate-4
T203327-01SMARCA2 ligand-12

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