CB-5083 - ≥98% , CAS No.1542705-92-9

CAS: 1542705-92-9 Cat. No.: C413907 Fórmula: C₂₄H₂₃N₅O₂ Peso molecular: 413.47

GRAU & PUREZA ≥98%

Synonyms

1H-Indole-4-carboxamide, 1-(7,8-dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl- | AS-55872 | BC177445 | NCGC00481317-01 | NCGC00481317-03 | 1542705-92-9 | AC-29018 | CB 5083 | HMS3873E13 | JDP | 1-[4-(benzylamino)-7,8-dihydro-5H-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

In vitro

In A549 cells, CB-5083 causes significant K48 poly-ubiquitinated protein and CHOP accumulation as well as p62 reduction, and kills tumor cells with IC50 of 680 nM.

Especificações

Sinónimos

1H-Indole-4-carboxamide, 1-(7,8-dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl- | AS-55872 | BC177445 | NCGC00481317-01 | NCGC00481317-03 | 1542705-92-9 | AC-29018 | CB 5083 | HMS3873E13 | JDP | 1-[4-(benzylamino)-7,8-dihydro-5H-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

CB-5083 is a potent, selective, and orally bioavailable p97 AAA ATPase inhibitor with IC50 of 11 nM. Phase 1.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Propriedades do produto

ALogP

3.748

hba_count

4

Contagem HBD

2

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504772314

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772314

Sorrisos canónicos

CC1=CC2=C(C=CC=C2N1C3=NC4=C(COCC4)C(=N3)NCC5=CC=CC=C5)C(=O)N

IUPAC Name

1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

InChIKey

RDALZZCKQFLGJP-UHFFFAOYSA-N

INCHI

1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

SMILES isoméricas

CC1=CC2=C(C=CC=C2N1C3=NC4=C(COCC4)C(=N3)NCC5=CC=CC=C5)C(=O)N

Peso molecular

413.47

Reaxy-Rn

26539278

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26539278&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Pyranopyridines Pyranopyrimidines Indoles Benzylamines Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Pyridines and derivatives Heteroaromatic compounds Primary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Pyranopyridine - Pyranopyrimidine - Indole - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyridine - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Pyrrole - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

Alvos associados (humanos)

VCP Tchem Transitional endoplasmic reticulum ATPase (6 Activities)

Discover Target: VCP

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

PRKDC Tchem DNA-dependent protein kinase (1929 Activities)

Discover Target: PRKDC

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

RPMI-8226 (44974 Activities)

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

A549 (127892 Activities)

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

MIA PaCa-2 (5949 Activities)

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

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

HeLa (62764 Activities)

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

VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)

Discover Target: VCP

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

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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

Plasma (328 Activities)

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

SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 82 mg/mL (198.32 mM); Ethanol: 29 mg/mL warmed with 50ºC Water: bath (70.13 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 82
• DMSO (mM) Solubilidade máxima: 198.3215227
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 413.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 413.185 Da
• Monoisotopic Mass: 413.185 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 627.000
• 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