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RECQL5-IN-1

CAT: 0804-HY-145685-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145685-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
RECQL5-IN-1 (Compound 4a) acts as an orally effective RECQL5 inhibitor (targeting both enzymatic and nonenzymatic domain) . RECQL5-IN-1 is a potent inhibitor of RECQL5 helicase activity (IC50=46.3 nM), stabilizes the interaction between RECQL5-RAD51 proteins, causes RAD51 aggregation and homologous recombination repair (HRR) inhibition, thereby exhibiting selective cytotoxicity in RECQL5-expressing cancer cells[1].
CAS Number
2718170-45-5
UNSPSC
12352005
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/recql5-in-1.html
Purity
98.40
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
FC(F)(F)C1=CC(C(F)(F)F)=CC(NC(N[C@@H](C2=CC=CC=C2)C3=NN=C(SCC4=CC=CC=C4)O3)=O)=C1
Molecular Formula
C25H18F6N4O2S
Molecular Weight
552.49
References & Citations
[1]Saikat Chakraborty, et al. Targeting RECQL5 Functions, by a Small Molecule, Selectively Kills Breast Cancer in Vitr o and in Vivo. J Med Chem. 2021 Feb 11;64 (3) :1524-1544.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Recql5-IN-1
CAS Number2718170-45-5
PubChem CID163196444
IUPAC Name1-[(S)-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
Molecular FormulaC25H18F6N4O2S
Molecular Weight552.5
XLogP6.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity739
SMILES
C1=CC=C(C=C1)CSC2=NN=C(O2)[C@H](C3=CC=CC=C3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H18F6N4O2S/c26-24(27,28)17-11-18(25(29,30)31)13-19(12-17)32-22(36)33-20(16-9-5-2-6-10-16)21-34-35-23(37-21)38-14-15-7-3-1-4-8-15/h1-13,20H,14H2,(H2,32,33,36)/t20-/m0/s1
InChIKey
BHTXRKYKSWDTRG-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Recql5-IN-1
CAS: 2718170-45-5
CID: 163196444
Formula: C25H18F6N4O2S
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass552.10546598
Monoisotopic Mass552.10546598
Topological Polar Surface Area105 Ų
Heavy Atom Count38
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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