Hdac inhibitor CXD101

Base Information

• Chemical Name: Hdac inhibitor CXD101
• CAS No.: 934828-12-3
• Molecular Formula: C₂₄H₂₉N₅O
• Molecular Weight: 403.527
• UNII: 5TNV87ICD2
• ChEMBL ID: CHEMBL4297489
• NCI Thesaurus Code: C112177
• Mol file: 934828-12-3.mol

Synonyms:934828-12-3;CXD101;Zabadinostat;CXD101 free base;Hdac inhibitor CXD101;CXD-101;AZD-9468;5TNV87ICD2;N-(2-Aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperidin-4-yl)benzamide;Benzamide, N-(2-aminophenyl)-4-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)-4-piperidinyl)-;N-(2-Amino-phenyl)-4-[1-(1,3-dimethyl-1H-pyrazol-4-ylmethyl)-piperidin-4-yl]-benzamide;N-(2-Aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}benzamide;zabadinostat [INN];UNII-5TNV87ICD2;SCHEMBL4785187;CHEMBL4297489;C24H29N5O;JHDZMASHNBKTPS-UHFFFAOYSA-N;BCP24800;EX-A1143;CXD101(AZD-9468);MFCD30489755;AKOS032944942;CS-5964;AC-35628;BS-18005;HY-100748;N16807;CXD 101;AZD9468;AZD 9468;HDAC-IN-4;N-(2-AMINOPHENYL)-4-(1-[(1,3-DIMETHYL-1H-PYRAZOL-4-YL)METHYL]PIPERIDIN)BENZAMIDE;N-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide

Chemical Property of Hdac inhibitor CXD101

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 403.23721057
• Heavy Atom Count: 30
• Complexity: 556

Purity/Quality:

97% ^*data from raw suppliers

CXD101(AZD-9468) >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C=C1CN2CCC(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)C
• Recent ClinicalTrials: Phase 1 Trial of CXD101 in Patients With Advanced Cancer
• Recent EU Clinical Trials: Phase Ib/II trial of Histone Deacetylase Inhibitor CXD101 in combination with Programmed Cell Death Protein-1 Inhibitor Pembrolizumab for relapsed or refractory Diffuse Large B-cell Lymphoma

Technology Process of Hdac inhibitor CXD101

There total 2 articles about Hdac inhibitor CXD101 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

tert-butyl (2-{[4-(1-{1,3-dimethyl-1H-pyrazol-4-ylmethyl}piperidin-4-yl)benzoyl]amino}phenyl)carbamate (934828-13-4) → N-(2-aminophenyl)-4-(1-[(1,3-dimethyl-1 H-pyrazol-4-yl)methyl]piperidin-4-yl)benzamide (934828-12-3)

Guidance literature:

tert-butyl (2-{[4-(1-{1,3-dimethyl-1H-pyrazol-4-ylmethyl}piperidin-4-yl)benzoyl]amino}phenyl)carbamate; With hydrogenchloride; In 1,4-dioxane; at 0 - 20 ℃; for 18h;

With sodium hydroxide; In water; pH=12; Product distribution / selectivity;

Reference yield:

→ N-(2-aminophenyl)-4-(1-[(1,3-dimethyl-1 H-pyrazol-4-yl)methyl]piperidin-4-yl)benzamide (934828-12-3)

Guidance literature:

upstream raw materials:

tert-butyl (2-{[4-(1-{1,3-dimethyl-1H-pyrazol-4-ylmethyl}piperidin-4-yl)benzoyl]amino}phenyl)carbamate