BP-1-102 - ≥98% , CAS No.1334493-07-0

CAS: 1334493-07-0 Cat. No.: B413828 분자식: C₂₉H₂₇F₅N₂O₆S 분자량: 626.59 EC 번호: 830-118-5

GRADE & PURITY ≥98%

Synonyms

NCGC00345808-01 | STAT3 Inhibitor XVIII, BP-1-102 | CCG-270277 | A935061 | C72333 | EN300-117175 | 1334493-07-0 | HY-100493 | s7769 | 4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

In vivo

Intravenous or oral gavage delivery of BP-1-102 furnishes micromolar or microgram levels in tumor tissues and inhibits growth of human breast and lung tumor xenografts and modulates Stat3 activity, Stat3 target genes, and soluble factors in vivo. BP-1-102 selectively suppresses growth, survival, malignant transformation, migration, and invasion of malignant cells harboring constitutively active stat3. BP-1-102 is detectable at micromolar concentrations in plasma and in micrograms in tumor tissues.

Specifications

동의어

NCGC00345808-01 | STAT3 Inhibitor XVIII, BP-1-102 | CCG-270277 | A935061 | C72333 | EN300-117175 | 1334493-07-0 | HY-100493 | s7769 | 4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl-2,3,4,5,6-pentafluorobenzenesulfonamido)acetamido}-2-hydroxybenzoic acid |

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

BP-1-102 is a potent, orally bioavailable and selective STAT3 inhibitor, binds Stat3 with an affinity Kd of 504 nM and blocks Stat3-phospho-tyrosine (pTyr) peptide interactions and Stat3 activation at 4-6.8 μM.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504771186
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771186
• 정식 스마일: CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
• INCHI: 1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)
• 이성체 SMILES: CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
• 분자량: 626.59
• Reaxy-Rn: 21793281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21793281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Salicylic acids Alpha amino acids and derivatives Benzenesulfonamides Anilides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Organosulfonamides Aryl fluorides Vinylogous acids Tertiary carboxylic acid amides Aminosulfonyl compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Alpha-amino acid or derivatives - Salicylic acid or derivatives - Salicylic acid - Hydroxybenzoic acid - Benzenesulfonamide - Benzoic acid - Anilide - Benzenesulfonyl group - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organosulfonic acid amide - Aryl fluoride - Aryl halide - Vinylogous acid - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

143B (353 Activities)

Explore this target

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

DU-145 (51482 Activities)

Explore this target

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

MG-63 (795 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

A549 (127892 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

HOS (906 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)

Discover Target: STAT1

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

OCI-AML2 (350 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (159.59 mM); Water: Insoluble; Ethanol: Insoluble
• 분자량: 626.600 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 626.151 Da
• Monoisotopic Mass: 626.151 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1050.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 1334493-07-0, the molecular formula is C29H27F5N2O6S, and the molecular weight is 626.59 g/mol. InChIKey WNVSFFVDMUSXSX-UHFFFAOYSA-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.