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

CAS: 1380432-32-5 Cat. No.: E129206 분자식: C₂₅H₃₀N₆O 분자량: 430.55

등급 & 순도 Moligand™, ≥99%

Synonyms

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

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

사양

동의어

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

사양 및 순도

몰리간드™, ≥99%

생화학 및 생리적 메커니즘

Rac 억제제(IC50= 1.1 μM). Cdc42에 비해 Rac1 및 Rac3에 대해 어느 정도 선택성을 나타냅니다. 높은 수준의 Rac 활성을 발현하는 유방암 세포주에서 Rac과 구아닌 뉴클레오티드 교환 인자 Vav2의 상호 작용을 차단하고 R의 활성을 억제합니다

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

등급

Moligand™

순수함

≥99%

이름과 식별자

Pubchem Sid

504771002

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

WGK 독일

3

분자량

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
    • 분류 Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 21.53, Max Conc. mM: 50
• 분자량: 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