HDAC6 inhibitor - Moligand™, 10mM in DMSO , Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 10;Inhibitor of histone deacetylase 2;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8,, Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 10;Inhibitor of histone deacetylase 2;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8

CAS: 1045792-66-2 Cat. No.: H420452 Molecular Weight: 446.5

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

CCG-208664 | compound 3 [PMID: 18642892] | MLS006010316 | tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate | Khelline | HDAC6 | HMS3648E12 | EINECS 244-759-8 | J-001196 | NCGC00250390-01 | TERT-BUTYL N-[4-(3-{[

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

HDAC6 Inhibitor is a selective and potent inhibitor of HDAC6 (IC|50|= 0.002 nM, as compared with HDAC1 (IC|50|= 271 nM), HDAC2 (IC|50|= 252 nM), HDAC3 (IC|50|= 0.42 nM), HDAC8 (IC|50|= 6851 nM), and HDAC10 (IC|50|= 90.7 nM). HDAC6 Inhibitor also prevents the growth of several pancreatic cancer cell lines (IC|50|= 0.1-1 μM). HDAC6 Inhibitor is more active in inhibiting cell growth than the broad spectrum HDAC inhibitor suberoylanilide hydroamic acid .

Specifications

Synonyms

CCG-208664 | compound 3 [PMID: 18642892] | MLS006010316 | tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1, 2-oxazol-5-yl]phenyl]carbamate | Khelline | HDAC6 | HMS3648E12 | EINECS 244-759-8 | J-001196 | NCGC00250390-01 | TERT-BUTYL N-[4-(3-{[

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 10;Inhibitor of histone deacetylase 2;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8

Product Properties

• pKa: pKa: 8.12, pKa: 2.41

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO
• IUPAC Name: tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate
• InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
• INCHI: 1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO
• Molecular Weight: 446.5
• Reaxy-Rn: 19089252
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19089252&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: 2-heteroaryl carboxamides Isoxazoles Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Hydroxamic acids Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - 2-heteroaryl carboxamide - Azole - Isoxazole - Carbamic acid ester - Heteroaromatic compound - Carboxamide group - Hydroxamic acid - Carbonic acid derivative - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HDAC6 Tclin Histone deacetylase 6 (5 Activities)

Discover Target: HDAC6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC1 Tclin Histone deacetylase 1 (5 Activities)

Discover Target: HDAC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC2 Tclin Histone deacetylase 2 (3 Activities)

Discover Target: HDAC2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC10 Tclin Histone deacetylase 10 (4 Activities)

Discover Target: HDAC10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC8 Tclin Histone deacetylase 8 (1 Activities)

Discover Target: HDAC8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC3 Tclin Histone deacetylase 3 (3 Activities)

Discover Target: HDAC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC10 Tclin Histone deacetylase 10 (801 Activities)

Discover Target: HDAC10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BXPC-3 (2997 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HL-60 (67320 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MIA PaCa-2 (5949 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HMEC (560 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Jurkat (10389 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HuP-T3 (170 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

B16-F10 (4610 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.56 (Predicted)
• Molecular Weight: 446.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 446.217 Da
• Monoisotopic Mass: 446.217 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhou Xiaonan, Jiang Peng, Tan Huangqi, Wang Yanfang, Bai Lunhao.  (2025)  KLF9-GRK5-HDAC6 axis aggravates osteoarthritis pathogenesis by promoting chondrocyte extracellular matrix degradation and apoptosis.  Communications Biology,  8  (1): (1-14).  [PMID:39779910] [10.1038/s42003-025-07460-x]