CCS-1477 (CBP-IN-1) - ≥98% , CAS No.2222941-37-7

CAS: 2222941-37-7 Cat. No.: C414452 Molecular Weight: 534.6 EC Number: 107-343-6

GRADE & PURITY ≥98%

Synonyms

CCS 1477 [WHO-DD] | HY-111784 | JHL | NSC818619 | NSC-818619 | NSC-35405 | P300/cbp bromodomain inhibitor CCS1477 | UNII-BW5QA5GEW7 | (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]piperi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CCS-1477 (CBP-IN-1) CCS1477（CBP-IN-1, CBP/p300-IN-4）is a potent and selective inhibitor of p300/CBP bromodomain . CCS1477 works by inhibiting the expression and function of the androgen receptor (AR) , as well as inhibiting c-Myc .

Targets

p300/CBP bromodomain ; androgen receptor ; c-Myc

In vitro

CCS1477 inhibits cell proliferation in prostate cancer cell lines and decreases AR- and C-MYC–regulated gene expression.

In vivo

In AR-SV–driven models, CCS1477 has antitumor activity, regulating AR and C-MYC signaling. Early clinical studies suggest that CCS1477 modulates KLK3 blood levels and regulates CRPC biopsy biomarker expression.

Cell Research(from reference)

Cell lines：22Rv1 cells, C4-2 cells 

Concentrations：500 nM, 96 nM 

Incubation Time：5 hr, 24 hr 

Specifications

Synonyms

CCS 1477 [WHO-DD] | HY-111784 | JHL | NSC818619 | NSC-818619 | NSC-35405 | P300/cbp bromodomain inhibitor CCS1477 | UNII-BW5QA5GEW7 | (6S)-1-(3, 4-difluorophenyl)-6-[5-(3, 5-dimethyl-1, 2-oxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1H-benzimidazol-2-yl]piperi

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CCS1477（CBP-IN-1, CBP/p300-IN-4）is a potent and selective inhibitor of p300/CBP bromodomain. CCS1477 works by inhibiting the expression and function of the androgen receptor (AR), as well as inhibiting c-Myc.

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.

Purity

≥98%

Product Properties

• ALogP: 5.343
• hba_count: 5
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488202802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202802
• Canonical Smiles: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)C4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
• IUPAC Name: (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
• InChIKey: SKDNDJWEBPQKCS-RIQBOWGZSA-N
• INCHI: 1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20?,22?,27-/m0/s1
• Isomeric SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
• Molecular Weight: 534.6
• Reaxy-Rn: 38454948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38454948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Methoxyanilines Benzimidazoles Piperidinones Fluorobenzenes Delta lactams N-substituted imidazoles Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Methoxyaniline - Benzimidazole - Piperidinone - Halobenzene - Fluorobenzene - Delta-lactam - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Isoxazole - Azole - Lactam - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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)

LNCaP (8286 Activities)

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

CWR22R (2180 Activities)

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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

KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)

Discover Target: KAT2B

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

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

PHIP Tbio PH-interacting protein (91 Activities)

Discover Target: PHIP

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

SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)

Discover Target: SMARCA2

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

CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)

Discover Target: CECR2

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

LNCaP C4-2B (271 Activities)

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Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (187.05 mM); Ethanol: 100 mg/mL (187.05 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 187.055742611298
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 534.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 534.244 Da
• Monoisotopic Mass: 534.244 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 860.000
• 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