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PDE5/HDAC-IN-1

CAT: 0013-GTR19184704-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184704-01Size:25 mg
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Description
PDE5/HDAC-IN-1 is a dual-targeting small molecule that potently inhibits phosphodiesterase 5 (IC50=46.3 nM) and histone deacetylase (IC50=14.5 nM) . This compound is a valuable research tool for investigating related pathways in oncology and cardiovascular disease models, both in cellular and biochemical assays.
CAS Number
2414921-48-3
Field of Research
Cell Biology, Epigenetics & Chromatin, Metabolism Research, Molecular Biology
Smiles
O=C1N2[C@@H] (C3=C (C=4C (N3) =CC=CC4) C[C@@]2 (C (=O) N (CCCCCCC (NO) =O) C1) [H]) C5=CC=C (Br) C=C5
Molecular Formula
C27H29BrN4O4
Molecular Weight
553.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pde5/hdac-IN-1
CAS Number2414921-48-3
PubChem CID164517191
IUPAC Name7-[(2R,8R)-2-(4-bromophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-N-hydroxyheptanamide
Molecular FormulaC27H29BrN4O4
Molecular Weight553.4
XLogP3.5
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity820
SMILES
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC=C(C=C5)Br)CCCCCCC(=O)NO
InChI
InChI=1S/C27H29BrN4O4/c28-18-12-10-17(11-13-18)26-25-20(19-7-4-5-8-21(19)29-25)15-22-27(35)31(16-24(34)32(22)26)14-6-2-1-3-9-23(33)30-36/h4-5,7-8,10-13,22,26,29,36H,1-3,6,9,14-16H2,(H,30,33)/t22-,26-/m1/s1
InChIKey
KNOXAVJMUDFKCL-ATIYNZHBSA-N
Chemical Structure
2D Structure
2D structure of Pde5/hdac-IN-1
CAS: 2414921-48-3
CID: 164517191
Formula: C27H29BrN4O4
MW: 553.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.4
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass552.13722
Monoisotopic Mass552.13722
Topological Polar Surface Area106 Ų
Heavy Atom Count36
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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