PFI 4 - Moligand™, ≥97% , bromodomain and PHD finger containing 1, CAS No.900305-37-5, bromodomain and PHD finger containing 1

CAS: 900305-37-5 Cat. No.: P287481 Molecular Weight: 380.44 PubChem CID: 40642506

GRADE & PURITY Moligand™, ≥97%

Synonyms

N-[2,3-Dihydro-1,3-dimethyl-2-oxo-6-(1-pyrrolidinyl)-1H-benzimidazol-5-yl]-2-methoxybenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[2, 3-Dihydro-1, 3-dimethyl-2-oxo-6-(1-pyrrolidinyl)-1H-benzimidazol-5-yl]-2-methoxybenzamide

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Potent and selective BRPF1B bromodomain inhibitor (IC50= 172 nM). Exhibits >100-fold selectivity for BRPF1 over a panel of other bromodomains including BRPF2 (BRD1), BRPF3 and BRD4. Disrupts BRPF1 binding to histone H3.3. Cell permeable. Inhibits osteocla

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.

Grade

Moligand™

Mechanism of action

bromodomain and PHD finger containing 1

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770168
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770168
• Canonical Smiles: CN1C2=C(C=C(C(=C2)NC(=O)C3=CC=CC=C3OC)N4CCCC4)N(C1=O)C
• IUPAC Name: N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
• InChIKey: QCIJLRJBZDBVDB-UHFFFAOYSA-N
• INCHI: 1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
• Isomeric SMILES: CN1C2=C(C=C(C(=C2)NC(=O)C3=CC=CC=C3OC)N4CCCC4)N(C1=O)C
• PubChem CID: 40642506
• Molecular Weight: 380.44

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: Benzamides Anisoles Benzoyl derivatives Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Pyrrolidines Amino acids and derivatives Ureas Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzimidazole - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Dialkylarylamine - Methoxybenzene - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Pyrrolidine - Heteroaromatic compound - Azole - Imidazole - Urea - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - 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)

BRPF1 Tchem Peregrin (7 Activities)

Discover Target: BRPF1

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

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

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

PBRM1 Tchem Protein polybromo-1 (712 Activities)

Discover Target: PBRM1

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

ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)

Discover Target: ATAD2

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

TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 Activities)

Discover Target: TRIM33

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

BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)

Discover Target: BRD1

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

ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)

Discover Target: ATAD2B

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

SMARCA4 Tchem Transcription activator BRG1 (263 Activities)

Discover Target: SMARCA4

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

BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)

Discover Target: BPTF

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

BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)

Discover Target: BRD7

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

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

TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)

Discover Target: TAF1L

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

BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)

Discover Target: BAZ2A

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

SP140 Tbio Nuclear body protein SP140 (54 Activities)

Discover Target: SP140

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

BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)

Discover Target: BRPF3

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

TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)

Discover Target: TAF1

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

BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)

Discover Target: BRWD1

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

BAZ1B Tbio Tyrosine-protein kinase BAZ1B (16 Activities)

Discover Target: BAZ1B

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

ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)

Discover Target: ASH1L

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

BRWD3 Tbio Bromodomain and WD repeat-containing protein 3 (17 Activities)

Discover Target: BRWD3

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

TRIM28 Tbio Transcription intermediary factor 1-beta (21 Activities)

Discover Target: TRIM28

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

BAZ1A Tchem Bromodomain adjacent to zinc finger domain protein 1A (48 Activities)

Discover Target: BAZ1A

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

SP140L Tdark Nuclear body protein SP140-like protein (17 Activities)

Discover Target: SP140L

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

Associated Targets(non-human)

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 19.02, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 3.8, Max Conc. mM: 10
• Molecular Weight: 380.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 380.185 Da
• Monoisotopic Mass: 380.185 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 594.000
• 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