Products for Research Use Only
RegisterLogin

Top/HDAC-IN-1

CAT: 0804-HY-145851Size: 1 EachDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-145851Size:1 Each
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
Top/HDAC-IN-1 (Compound 29b) is a topoisomerase/HDAC dual inhibitor with IC50s of 18, 230, 790, 87, and 5250 nM for HDAC1, HDAC2, HDAC3, HDAC6, and HDAC8, respectively. Top/HDAC-IN-1 exhibits potent antitumor activities against the HCT116 cell line with the IC50 of 180 nM. Top/HDAC-IN-1 efficiently induces apoptosis with G2 cell cycle arrest in HCT116 cells[1].
CAS Number
2775446-49-4
UNSPSC
12352005
Target
Apoptosis; HDAC; Topoisomerase
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/top-hdac-in-1.html
Solubility
10 mM in DMSO
Smiles
CN1C2=C(C(N3CCC4=C(C13)NC5=C4C=C(C=C5)O)=O)C=C(C=C2)NCC6=CC=C(C=C6)/C=C/C(NO)=O
Molecular Formula
C29H27N5O4
Molecular Weight
509.56
References & Citations
[1]Fugui Zhu, et al. Design, Synthesis, and Structure-Activity relationships of Evodiamine-Based topoisomerase (Top) /Histone deacetylase (HDAC) dual inhibitors. Bioorg Chem. 2022 May;122:105702.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Top/HDAC-IN-1
CAS Number2775446-49-4
PubChem CID164516837
IUPAC Name(E)-N-hydroxy-3-[4-[[(7-hydroxy-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-17-yl)amino]methyl]phenyl]prop-2-enamide
Molecular FormulaC29H27N5O4
Molecular Weight509.6
XLogP3.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity907
SMILES
CN1C2C3=C(CCN2C(=O)C4=C1C=CC(=C4)NCC5=CC=C(C=C5)/C=C/C(=O)NO)C6=C(N3)C=CC(=C6)O
InChI
InChI=1S/C29H27N5O4/c1-33-25-10-7-19(30-16-18-4-2-17(3-5-18)6-11-26(36)32-38)14-23(25)29(37)34-13-12-21-22-15-20(35)8-9-24(22)31-27(21)28(33)34/h2-11,14-15,28,30-31,35,38H,12-13,16H2,1H3,(H,32,36)/b11-6+
InChIKey
IIHHHIFZOMXGAV-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of Top/HDAC-IN-1
CAS: 2775446-49-4
CID: 164516837
Formula: C29H27N5O4
MW: 509.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.6
XLogP33.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass509.20630436
Monoisotopic Mass509.20630436
Topological Polar Surface Area121 Ų
Heavy Atom Count38
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-144654HDAC/Top-IN-1
HY-145852Top/HDAC-IN-2
HY-159966Top/HDAC-IN-3
HY-149238Topo II/HDAC-IN-1
HY-179272Wee1/HDAC-IN-1
HY-162955LSD1/HDAC-IN-1
HY-150772Tubulin/HDAC-IN-1
HY-168088DNMT1/HDAC-IN-1
HY-132914CDK/HDAC-IN-1
HY-141844HDAC/BET-IN-1

Alternative Products

CatalogName
MBS5806211HDAC/Top-IN-1
T63509-01Top/HDAC-IN-1
T64025-01Top/HDAC-IN-2
T201842-01Top/HDAC-IN-3
20R-1661HDAC 1 antibody
T207649-01EGFR/HDAC-IN-1
T61958-01MAO A/HDAC-IN-1
T61583-01CDK/HDAC-IN-1
T62521-01A2AAR/HDAC-IN-1
T15605-01JAK/HDAC-IN-1

Popular Products