I-CBP 112 - Moligand™, ≥98%(HPLC) , Inhibitor of CREB binding protein;Inhibitor of E1A binding protein p300, CAS No.1640282-31-0, Inhibitor of CREB binding protein;Inhibitor of E1A binding protein p300

CAS: 1640282-31-0 Cat. No.: I288434 분자식: C₂₇H₃₆N₂O₅ 분자량: 468.59

등급 & 순도 Moligand™, ≥98%(HPLC)

Synonyms

1-[7-(3,4-Dimethoxyphenyl)-2,3-dihydro-9-[[(3S)-1-methyl-3-piperidinyl]methoxy]-1,4-benzoxazepin-4(5H)-yl]-1-propanone | 1-[7-(3,4-Dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

I-CBP112 is a potent and selective CBP/p300 inhibitor with dissociation constant (KD) of 151 ± 6 nM and 167 ± 8 nM for CBP and p300, respectively.

사양

동의어

1-[7-(3,4-Dimethoxyphenyl)-2,3-dihydro-9-[[(3S)-1-methyl-3-piperidinyl]methoxy]-1,4-benzoxazepin-4(5H)-yl]-1-propanone | 1-[7-(3,4-Dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

CBP/p300 bromodomain inhibitor (IC50values are 0.142-0.17 and 0.625μM for CBP and p300 respectively). Selective for CBP and p300 over ATAD2, BAZ2B, BRD2(2), BRD4(1), PB1(5), PCAF, PHIP(2) and TIF1αbromodomains in a BLI assay. Accelerates FRAP recovery in

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of CREB binding protein;Inhibitor of E1A binding protein p300

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

504772614

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772614

정식 스마일

CCC(=O)N1CCOC2=C(C1)C=C(C=C2OCC3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC

IUPAC Name

1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

InChIKey

YKNAKDFZAWQEEO-IBGZPJMESA-N

INCHI

1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1

이성체 SMILES

CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC

MeSH 용어

1-(7-(3,4-Dimethoxyphenyl)-9-(((3S)-1-methyl-3-piperidinyl)methoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-propanone;1-Propanone, 1-(7-(3,4-dimethoxyphenyl)-2,3-dihydro-9-(((3S)-1-methyl-3-piperidinyl)methoxy)-1,4-benzoxazepin-4(5H)-yl)-;I-CBP112

분자량

468.59

Reaxy-Rn

56384653

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56384653&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzoxazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazepines
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Piperidines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazepine - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Ether - Carboxylic acid derivative - Amine - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom).
• 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

관련 대상(인간)

EP300 Tchem Histone acetyltransferase p300 (3 Activities)

Discover Target: EP300

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

CREBBP Tchem CREB-binding protein (7 Activities)

Discover Target: CREBBP

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

BRD4 Tchem Bromodomain-containing protein 4 (1 Activities)

Discover Target: BRD4

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

HL-60 (67320 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

SK-MEL-5 (47095 Activities)

Explore this target

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

U2OS (164939 Activities)

Explore this target

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

EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)

Discover Target: BRD2

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

BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)

Discover Target: BRD3

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)

Discover Target: BRD9

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

EP300 Tchem CREB-binding protein/Histone acetyltransferase p300 (392 Activities)

Discover Target: EP300

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

관련 대상(비인간)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO, the highest concentration (mg / ml): 94, the highest concentration (mm): 200.60; Soluble in H2O, the highest concentration (mg / ml): 94, the highest concentration (mm): 200.60; Dissolved in ethanol, the highest concentration (mg / ml): 9
• 분자량: 468.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 468.262 Da
• Monoisotopic Mass: 468.262 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 649.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1640282-31-0, the molecular formula is C27H36N2O5, and the molecular weight is 468.59 g/mol. InChIKey YKNAKDFZAWQEEO-IBGZPJMESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.