ISOX DUAL - ≥98%(HPLC) , CAS No.1962928-22-8

CAS: 1962928-22-8 Cat. No.: I288673 Molecular Weight: 531.69

GRADE & PURITY ≥98%(HPLC)

Synonyms

BDBM188520 | ISOX-DUAL, >=98% (HPLC) | 3-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]-N,N-dimethylpropan-1-amine | MDK8228 | SCHEMBL20771766 | PD079917 | DTXSID601103003 | 1962928-22-8 | ISOX-DUAL | HY-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BDBM188520 | ISOX-DUAL, >=98% (HPLC) | 3-[4-[2-[5-(3, 5-dimethyl-1, 2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]-N, N-dimethylpropan-1-amine | MDK8228 | SCHEMBL20771766 | PD079917 | DTXSID601103003 | 1962928-22-8 | ISOX-DUAL | HY-

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Dual CBP/p300 and BRD4 bromodomain inhibitor (IC50values are 0.65 and 1.5μM for CBP and BRD4 respectively). DownregulatesIL-6, IL-1βandIFN-βin macrophages.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC=C(C=C4)OCCCN(C)C)CCN5CCOCC5
• IUPAC Name: 3-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• InChIKey: HCDQWCDANVEBQR-UHFFFAOYSA-N
• INCHI: 1S/C31H41N5O3/c1-23-31(24(2)39-33-23)26-9-12-29-28(22-26)32-30(36(29)16-15-35-17-20-37-21-18-35)13-8-25-6-10-27(11-7-25)38-19-5-14-34(3)4/h6-7,9-12,22H,5,8,13-21H2,1-4H3
• Isomeric SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC=C(C=C4)OCCCN(C)C)CCN5CCOCC5
• Molecular Weight: 531.69
• Reaxy-Rn: 28932330
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28932330&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles Morpholines Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Benzenoid - Oxazinane - N-substituted imidazole - Morpholine - Monocyclic benzene moiety - Heteroaromatic compound - Isoxazole - Imidazole - Azole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

CREBBP Tchem CREB-binding protein (1 Activities)

Discover Target: CREBBP

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

CREBBP Tchem CREB-binding protein (1602 Activities)

Discover Target: CREBBP

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. HCl, Max Conc. mg/mL: 53.17, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 26.58, Max Conc. mM: 50