EHop-016 - Moligand™, ≥99% , CAS No.1380432-32-5

CAS: 1380432-32-5 Cat. No.: E129206 Fórmula: C₂₅H₃₀N₆O Peso molecular: 430.55

GRAU & PUREZA Moligand™, ≥99%

Synonyms

N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine

Especificações e pureza

Moligand™, ≥99%

Mecanismos bioquímicos e fisiológicos

Rac inhibitor (IC50= 1.1 μM). Exhibits some selectivity for Rac1 and Rac3 over Cdc42. Blocks the interaction of Rac with guanine nucleotide exchange factor Vav2 in breast cancer cell lines expressing high levels of Rac activity and inhibits activity of R

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.

Grau

Moligand™

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

504771002

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771002

Sorrisos canónicos

CCN1C2=C(C=C(C=C2)NC3=NC(=NC=C3)NCCCN4CCOCC4)C5=CC=CC=C51

IUPAC Name

4-N-(9-ethylcarbazol-3-yl)-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

InChIKey

AFTZZRFCMOAFCR-UHFFFAOYSA-N

INCHI

1S/C25H30N6O/c1-2-31-22-7-4-3-6-20(22)21-18-19(8-9-23(21)31)28-24-10-12-27-25(29-24)26-11-5-13-30-14-16-32-17-15-30/h3-4,6-10,12,18H,2,5,11,13-17H2,1H3,(H2,26,27,28,29)

SMILES isoméricas

CCN1C2=C(C=C(C=C2)NC3=NC(=NC=C3)NCCCN4CCOCC4)C5=CC=CC=C51

WGK Alemanha

3

Peso molecular

430.55

Reaxy-Rn

23701418

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23701418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Indoles Secondary alkylarylamines Aminopyrimidines and derivatives Substituted pyrroles Morpholines Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Aminopyrimidine - Secondary aliphatic/aromatic amine - Morpholine - Imidolactam - Benzenoid - Oxazinane - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Dialkyl ether - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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)

MCF-10A (2462 Activities)

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

MCF7 (126967 Activities)

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

MDA-MB-435 (38290 Activities)

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

MDA-MB-231 (73002 Activities)

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

RAC3 Tbio Ras-related C3 botulinum toxin substrate 3 (2 Activities)

Discover Target: RAC3

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

CDC42 Tchem Cell division control protein 42 homolog (123 Activities)

Discover Target: CDC42

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

RAC1 Tbio Ras-related C3 botulinum toxin substrate 1 (221 Activities)

Discover Target: RAC1

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

RHOA Tbio Transforming protein RhoA (190 Activities)

Discover Target: RHOA

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 21.53, Max Conc. mM: 50
• Peso molecular: 430.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 430.248 Da
• Monoisotopic Mass: 430.248 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 573.000
• 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