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Quisinostat HCl

CAT: 0013-GTR19236671-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236671-01Size:100 mg
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Description
Quisinostat, also known as JNJ-26481585, is an orally bioavailable, second-generation, hydroxamic acid-based inhibitor of histone deacetylase (HDAC) with potential antineoplastic activity. HDAC inhibitor JNJ-26481585 inhibits HDAC leading to an accumulation of highly acetylated histones, which may result in an induction of chromatin remodeling; inhibition of the transcription of tumor suppressor genes; inhibition of tumor cell division; and the induction of tumor cell apoptosis. HDAC, an enzyme upregulated in many tumor types, deacetylates chromatin histone proteins. Compared to some first generation HDAC inhibitors, JNJ-26481585 may induce superior HSP70 upregulation and bcl-2 downregulation.
CAS Number
875320-31-3
Purity
>98%
Smiles
Cl.O=C (C1C=NC (N2CCC (CNCC3C4C (=CC=CC=4) N (C) C=3) CC2) =NC=1) NO
Molecular Formula
C21H27CLN6O2
Molecular Weight
430.931082963943
Notes
For research use only.

Chemical Information

Quisinostat dihydrochloride
CAS Number875320-31-3
PubChem CID122129987
IUPAC NameN-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;dihydrochloride
Molecular FormulaC21H28Cl2N6O2
Molecular Weight467.4
Topological Polar Surface Area95.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity533
SMILES
CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO.Cl.Cl
InChI
InChI=1S/C21H26N6O2.2ClH/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29;;/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28);2*1H
InChIKey
NRUIZESXVMJDKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quisinostat dihydrochloride
CAS: 875320-31-3
CID: 122129987
Formula: C21H28Cl2N6O2
MW: 467.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass466.1650795
Monoisotopic Mass466.1650795
Topological Polar Surface Area95.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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