TMP269 - Moligand™, ≥98% , Inhibitor of histone deacetylase 4;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 9, CAS No.1314890-29-3, Inhibitor of histone deacetylase 4;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 9

CAS: 1314890-29-3 Cat. No.: T345867 Molecular Weight: 514.52 EC Number: 828-154-1 PubChem CID: 53344908

GRADE & PURITY Moligand™, ≥98%

Synonyms

2,3,5,6-Tetrahydro-6-phenyl-(S)-Imidazo[2,1-b]thiazole | MFCD26522023 | N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2h-pyran-4-yl]methyl} -3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide | EN300-17228 | KUC113561N | AC-33029 | SW219449-1 | BDBM50446

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2, 3, 5, 6-Tetrahydro-6-phenyl-(S)-Imidazo[2, 1-b]thiazole | MFCD26522023 | N-{[4-(4-phenyl-1, 3-thiazol-2-yl)tetrahydro-2h-pyran-4-yl]methyl} -3-[5-(trifluoromethyl)-1, 2, 4-oxadiazol-3-yl]benzamide | EN300-17228 | KUC113561N | AC-33029 | SW219449-1 | BDBM50446

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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 4;Inhibitor of histone deacetylase 5;Inhibitor of histone deacetylase 7;Inhibitor of histone deacetylase 9

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771154
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771154
• Canonical Smiles: C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5
• IUPAC Name: N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
• INCHI: 1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
• Isomeric SMILES: C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5
• PubChem CID: 53344908
• Molecular Weight: 514.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzamides Benzoyl derivatives 2,4-disubstituted thiazoles Oxanes Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzamide - Benzoic acid or derivatives - Benzoyl - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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)

HDAC4 Tclin Histone deacetylase 4 (10 Activities)

Discover Target: HDAC4

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

HDAC6 Tclin Histone deacetylase 6 (1 Activities)

Discover Target: HDAC6

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

HDAC7 Tclin Histone deacetylase 7 (8 Activities)

Discover Target: HDAC7

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

HDAC9 Tclin Histone deacetylase 9 (7 Activities)

Discover Target: HDAC9

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

HDAC10 Tclin Histone deacetylase 10 (1 Activities)

Discover Target: HDAC10

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

HDAC5 Tclin Histone deacetylase 5 (9 Activities)

Discover Target: HDAC5

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

HDAC4 Tclin Histone deacetylase 4 (2328 Activities)

Discover Target: HDAC4

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

HDAC9 Tclin Histone deacetylase 9 (708 Activities)

Discover Target: HDAC9

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

HDAC11 Tclin Histone deacetylase 11 (967 Activities)

Discover Target: HDAC11

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

HDAC7 Tclin Histone deacetylase 7 (1047 Activities)

Discover Target: HDAC7

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

Huh-7 (12904 Activities)

Explore this target

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

HDAC3 Tclin Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (735 Activities)

Discover Target: HDAC3

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

Hdac5 Histone deacetylase 5 (5 Activities)

Discover Target: Hdac5

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

Hepatitis C virus (23859 Activities)

Explore this target

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

• Solubility: ≥23 mg/mL in DMSO; insoluble in H2O; ≥21 mg/mL in EtOH with ultrasonic
• Molecular Weight: 514.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 514.129 Da
• Monoisotopic Mass: 514.129 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 749.000
• 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