Ko 143 - Moligand™, 10mM in DMSO , Inhibitor of ABCG2, CAS No.461054-93-3, Inhibitor of ABCG2

CAS: 461054-93-3 Cat. No.: K424085 분자식: C₂₆H₃₅N₃O₅·xH₂O 분자량: 469.57 (anhydrous basis) EC 번호: 687-385-4

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

(3s,6s,12as)-1,2,3,4,6,7,12,12a-octahydro-9-methoxy-6-(2-methylpropyl) 1,4-dioxopyrazino [1',2':1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester | Ko143 | Ko-143 | 3-((3S,6S,12aS)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Ko 143 is a potent and selective breast cancer resistance protein multidrug transporter (BCRP) inhibitor (EC90 = 26 nM), Ko 143 displays > 200-fold selectivity over P-gp and MRP-1 transporters.
A selective BCRP multidrug transporter inhibitor

Specifications

동의어

(3s,6s,12as)-1,2,3,4,6,7,12,12a-octahydro-9-methoxy-6-(2-methylpropyl) 1,4-dioxopyrazino [1',2':1,6]pyrido[3,4-b]indole-3-propanoic acid 1,1-dimethylethyl ester | Ko143 | Ko-143 | 3-((3S,6S,12aS)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

Ko 143 is a potent and selective ABCG2 (breast cancer resistance protein multidrug transporter, BCRP) inhibitor (EC90 = 26 nM). It displays > 200-fold selectivity over P-gp and MRP-1 transporters. Ko 143 also increases intracellular drug accumulation and

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of ABCG2

이름과 식별자

Pubchem Sid

528765086

정식 스마일

CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC

IUPAC Name

tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

InChIKey

NXNRAECHCJZNRF-JBACZVJFSA-N

INCHI

1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1

이성체 SMILES

CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC

WGK 독일

3

분자량

469.57 (anhydrous basis)

Reaxy-Rn

11166757

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11166757&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives 2,5-dioxopiperazines Anisoles Alkyl aryl ethers N-alkylpiperazines Fatty acid esters Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Alkyl aryl ether - Fatty acid ester - N-alkylpiperazine - 1,4-diazinane - Piperazine - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Lactam - Ether - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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)

ABCB1 Tchem Multidrug resistance protein 1 (3 Activities)

Discover Target: ABCB1

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (50 Activities)

Discover Target: ABCG2

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

K562 (73714 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

A549 (127892 Activities)

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

HEK293 (82097 Activities)

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

NCI-H460 (60772 Activities)

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)

Discover Target: SLCO2B1

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

HFF-1 (186 Activities)

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

K562/A02 (383 Activities)

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

관련 대상(비인간)

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

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

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Rattus norvegicus (775804 Activities)

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

MDCK (10148 Activities)

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

NIH3T3 (5395 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

MDCK-II (565 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.6
• 끓는점(°C): ~689.8° C at 760 mmHg
• 녹는점(°C): 294.92°C
• 분자량: 469.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 469.258 Da
• Monoisotopic Mass: 469.258 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 794.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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