ABBV-744 - Moligand™, ≥99% , CAS No.2138861-99-9

CAS: 2138861-99-9 Cat. No.: A414135 Summenformel: C₂₈H₃₀FN₃O₄ Molekulargewicht: 491.55

QUALITÄT & REINHEIT Moligand™, ≥99%

Synonyms

AC-36257 | N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide | s8723 | NCGC00651745-01 | US10633379, Example 35 | HY-112090 | GTPL10730 | BA166477 | AS-14711 | BCP29855

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Information

ABBV-744 ABBV-744 is a BDII-selective BET bromodomain inhibitor that inhibits BRD2, BRD3 and BRD4. It is developed for treating AML and cancers.

Targets

BDII

In vitro

ABBV-744 is a potent inhibitor specific for BDII of BRD2/3/4, with >250-fold differential binding preference for BDII over BDI and excellent drug-like properties. ABBV-744 is also a potent and selective inhibitor of the AR (androgen receptor) transcription pathway.

In vivo

doses of ABBV-744 at fractions of its maximum tolerated dose (MTD) induces tumor growth inhibition in AML and prostate cancer xenograft models that were comparable to those observed with ABBV-075 when dosed at its MTD.

Spezifikationen

Synonyme

AC-36257 | N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide | s8723 | NCGC00651745-01 | US10633379, Example 35 | HY-112090 | GTPL10730 | BA166477 | AS-14711 | BCP29855

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

ABBV-744 is a BDII-selective BET bromodomain inhibitor that inhibits BRD2, BRD3 and BRD4. It is developed for treating AML and cancers.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Produkteigenschaften

ALogP

4.36

hba_count

3

HBD-Zahl

2

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

488202762

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202762

Kanonisches Lächeln

CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C

IUPAC Name

N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

InChIKey

OEDSFMUSNZDJFD-UHFFFAOYSA-N

INCHI

1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)

Isomere SMILES

CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C

Molekulargewicht

491.55

Reaxy-Rn

31981858

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31981858&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyridines Diarylethers Pyrrolopyridines Pyridinecarboxamides Phenylpropanes m-Xylenes Pyrrole carboxamides Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Pyridinones Fluorobenzenes Substituted pyrroles Aryl fluorides Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - 3-phenylpyridine - Diaryl ether - Pyrrolopyridine - Pyridinecarboxamide - Phenylpropane - 2-heteroaryl carboxamide - Phenoxy compound - M-xylene - Xylene - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Phenol ether - Pyridinone - Halobenzene - Fluorobenzene - Substituted pyrrole - Pyridine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Tertiary alcohol - Pyrrole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Zugehörige Ziele (menschlich)

BRD4 Tchem Bromodomain-containing protein 4 (5 Activities)

Discover Target: BRD4

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

BRDT Tchem Bromodomain testis-specific protein (2 Activities)

Discover Target: BRDT

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

BRD3 Tchem Bromodomain-containing protein 3 (1 Activities)

Discover Target: BRD3

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

BRD2 Tchem Bromodomain-containing protein 2 (1 Activities)

Discover Target: BRD2

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

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)

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

NCI-H1299 (3248 Activities)

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

MV4-11 (7307 Activities)

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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

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

SKM-1 (122 Activities)

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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

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)

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

Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

SARS-CoV-2 (38078 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.36 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 98
• DMSO (mM) Maximale Löslichkeit: 199.369341877734
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 491.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 491.222 Da
• Monoisotopic Mass: 491.222 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 852.000
• 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