BP-1-102 - ≥98% , CAS No.1334493-07-0

CAS: 1334493-07-0 Cat. No.: B413828 Molecular Weight: 626.59 EC Number: 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

Overview

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

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 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

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%

Names and Identifiers

• Pubchem Sid: 504771186
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771186
• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

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DU-145 (51482 Activities)

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MG-63 (795 Activities)

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U2OS (164939 Activities)

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A549 (127892 Activities)

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HCT-116 (91556 Activities)

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HOS (906 Activities)

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MDA-MB-231 (73002 Activities)

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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)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (159.59 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 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