3D Mol Similar

JNJ-26481585

Iupac Name：N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

CAS No.: 875320-29-9

Molecular Weight：328.41

Modify Date.: 2022-11-22 20:10

Introduction:

Quisinostat (JNJ-26481585) is an orally available, potent HDAC inhibitor with an IC50 of 0.11 nM for HDAC1.

N-hydroxy-2-[4-[[(1-methyl-3-indolyl)methylamino]methyl]-1-piperidinyl]-5-pyrimidinecarboxamide is a member of indoles.|Quisinostat has been used in trials studying the treatment of Lymphoma, Neoplasms, Myelodysplastic Syndromes, and Advanced or Refractory Leukemia.|Quisinostat 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.

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1. Names and Identifiers

1.1 Name: JNJ-26481585
1.2 Synonyms: 5-Pyrimidinecarboxamide, N-hydroxy-2-[4-[[[(1-methyl-1H-indol-3-yl)methyl]amino]methyl]-1-piperidinyl]- JNJ 26481585 JNJ-26481585 N1-(2-(1H-indol-3-yl)ethyl)-N4-(pyridin-4-yl)benzene-1,4-diaMine N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)-methyl)piperidin-1-yl)pyrimidine-5-car N-Hydroxy-2-(4-((((1-methyl-1H-indol-3-yl)methyl)amino)-methyl)piperidin-1-yl)pyrimidine-5-carbox N-Hydroxy-2-(4-((((1-Methyl-1H-indol-3-yl)Methyl)aMino)Methyl)piperidin-1-yl)pyriMidine-5-carboxaMide N-Hydroxy-2-[4-[[[(1-methyl-1H-indol-3-yl)methyl]amino]methyl]-1-piperidinyl]-5-pyrimidinecarboxamide Quisinostat Quisinostat (JNJ-26481585)

1.3 CAS No.: 875320-29-9

1.4 CID: 11538455

1.5 Molecular Formula: C21H26N6O2 (isomer)

1.6 Inchi: InChI=1S/C21H26N6O2/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)

1.7 InChkey: PAWIYAYFNXQGAP-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO

1.9 Isomers Smiles: CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO

2. Properties

2.1 Density: 1.358

2.1 Boiling point: 615.103 °C at 760 mmHg

2.1 Refractive index: 1.688

2.1 Flash Point: 325.803 °C

2.1 PSA: 95.31000

2.1 logP: 2.04 (Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Other Information

4.0 Mesh Entry Terms: JNJ 26481585

5. Computational chemical data

Molecular Weight: 328.41g/mol
Molecular Formula: C₂₁H₂₆N₆O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 394.21172409
Monoisotopic Mass: 394.21172409
Complexity: 533
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 95.3
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAUCAAADQjBngQ/0PfcEACoAzV3dACCgCk1AqAp2KE4ZNiIKOrA2dGEJIhokALIyOcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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N1-(2-(1h-indol-3-yl)ethyl)-n4-(pyridin-4-yl)benzene-1,4-diamine