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DNMT/HDAC-IN-1

CAT: 0804-HY-158075-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-158075-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DNMT/HDAC-IN-1 (Compund 15a) is a dual DNMT and HDAC inhibitor with IC50 values for HDAC1 and HDAC6 are 56.84 nM and 17.39 nM respectively. DNMT/HDAC-IN-1 can induce apoptosis and be used in tumor research.
CAS Number
2095619-17-1
UNSPSC
12352005
Target
DNA Methyltransferase; HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dnmt-hdac-in-1.html
Purity
99.87
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NO)/C=C/C1=CC=C(C=C1)CCNC(C2=C(C=CC(C(F)(F)F)=C2)Cl)=O
Molecular Formula
C19H16ClF3N2O3
Molecular Weight
412.79
References & Citations
[1]Yuan Z, et al. Design, synthesis and anticancer potential of NSC-319745 hydroxamic acid derivatives as DNMT and HDAC inhibitors. Eur J Med Chem. 2017 Jul 7;134:281-292.|[2]Huang W, et al. Dual inhibitors of DNMT and HDAC induce viral mimicry to induce antitumour immunity in breast cancer. Cell Death Discov. 2024 Mar 15;10 (1) :143.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC1; HDAC6

Chemical Information

Dnmt/hdac-IN-1
CAS Number2095619-17-1
PubChem CID137633421
IUPAC Name2-chloro-N-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethyl]-5-(trifluoromethyl)benzamide
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.8
XLogP3.9
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity563
SMILES
C1=CC(=CC=C1CCNC(=O)C2=C(C=CC(=C2)C(F)(F)F)Cl)/C=C/C(=O)NO
InChI
InChI=1S/C19H16ClF3N2O3/c20-16-7-6-14(19(21,22)23)11-15(16)18(27)24-10-9-13-3-1-12(2-4-13)5-8-17(26)25-28/h1-8,11,28H,9-10H2,(H,24,27)(H,25,26)/b8-5+
InChIKey
LLFKETNCAMHDIE-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of Dnmt/hdac-IN-1
CAS: 2095619-17-1
CID: 137633421
Formula: C19H16ClF3N2O3
MW: 412.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.8
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass412.0801546
Monoisotopic Mass412.0801546
Topological Polar Surface Area78.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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