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HDAC6-IN-51

CAT: 0804-HY-169226Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-169226Size:1 Each
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Description
HDAC6-IN-51 (Compound 7e) is a selective HDAC6 inhibitor with an IC50 value of 42.9 nM. HDAC6-IN-51 exhibits good anti-lung fibrosis activity[1].
CAS Number
2994634-78-3
UNSPSC
12352005
Target
HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/hdac6-in-51.html
Smiles
O=C(C1=CC=C(C=C1)CN2C(C3=C(N4CCN=C24)CCN(C3)CC5=CC(Cl)=CC=C5)=O)NO
Molecular Formula
C24H24ClN5O3
Molecular Weight
465.93
References & Citations
[1]Gao Y, et al. Design, synthesis, and evaluation of a novel TRAIL-activated HDAC6 inhibitor for the treatment of pulmonary fibrosis[J]. Bioorganic & Medicinal Chemistry, 2024, 113: 117924.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC2; HDAC3; HDAC6; HDAC8

Chemical Information

4-[[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-7-yl]methyl]-N-hydroxybenzamide
CAS Number2994634-78-3
PubChem CID172652648
IUPAC Name4-[[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-7-yl]methyl]-N-hydroxybenzamide
Molecular FormulaC24H24ClN5O3
Molecular Weight465.9
XLogP1.4
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity838
SMILES
C1CN(CC2=C1N3CCN=C3N(C2=O)CC4=CC=C(C=C4)C(=O)NO)CC5=CC(=CC=C5)Cl
InChI
InChI=1S/C24H24ClN5O3/c25-19-3-1-2-17(12-19)13-28-10-8-21-20(15-28)23(32)30(24-26-9-11-29(21)24)14-16-4-6-18(7-5-16)22(31)27-33/h1-7,12,33H,8-11,13-15H2,(H,27,31)
InChIKey
OBZXMJPCZKMOSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-7-yl]methyl]-N-hydroxybenzamide
CAS: 2994634-78-3
CID: 172652648
Formula: C24H24ClN5O3
MW: 465.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.9
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass465.1567673
Monoisotopic Mass465.1567673
Topological Polar Surface Area88.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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