Orteronel - ≥99% , Cytochrome P450 17A1 inhibitor, CAS No.566939-85-3, Cytochrome P450 17A1 inhibitor

CAS: 566939-85-3 Cat. No.: O125565 분자식: C₁₈H₁₇N₃O₂ 분자량: 307.35

등급 & 순도 ≥99%

Synonyms

6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide | 2-NAPHTHALENECARBOXAMIDE, 6-((7S)-6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO(1,2-C)IMIDAZOL-7-YL)-N-METHYL- | Orteronel [INN] | 6-[(7s)-7-hydroxy-6,7-dihydro-5h-pyrrolo[1,2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Orteronel(TAK-700) was selected as a candidate for clinical evaluation. orteronel (TAK-700) is currently in phase III clinical trials for the treatment of castration-resistant prostate cancer.
A steroid 17,20-lyase inhibitor with efficacy in rat, monkey, and human cells.

사양

동의어

6-[(7S)-7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide | 2-NAPHTHALENECARBOXAMIDE, 6-((7S)-6,7-DIHYDRO-7-HYDROXY-5H-PYRROLO(1,2-C)IMIDAZOL-7-YL)-N-METHYL- | Orteronel [INN] | 6-[(7s)-7-hydroxy-6,7-dihydro-5h-pyrrolo[1,2-

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

TAK-700 shows potent inhibitory activity against rat, monkey, and human steroid 17,20-lyase inhibitor with IC50 of 54 nM, 27 nM, and 38 nM, respectively. In monkey adrenal cells, TAK-700 inhibits the ACTH stimulated production of DHEA and androstenedione

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Cytochrome P450 17A1 inhibitor

순수함

≥99%

제품 특성

ALogP

1.3

이름과 식별자

정식 스마일

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O

IUPAC Name

6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

InChIKey

OZPFIJIOIVJZMN-SFHVURJKSA-N

INCHI

1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1

이성체 SMILES

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@]3(CCN4C3=CN=C4)O

분자량

307.35

Reaxy-Rn

11851093

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11851093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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)

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (3 Activities)

Discover Target: CYP17A1

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP21A2 Tchem Cytochrome P450 21 (835 Activities)

Discover Target: CYP21A2

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Discover Target: CYP17A1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

관련 대상(비인간)

Cynomolgus monkey (4946 Activities)

Explore this target

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: DMSO ≥60mg/mL;Water <1.2mg/mL;Ethanol ≥60mg/mL
• 분자량: 307.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 307.132 Da
• Monoisotopic Mass: 307.132 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 566939-85-3, the molecular formula is C18H17N3O2, and the molecular weight is 307.35 g/mol. InChIKey OZPFIJIOIVJZMN-SFHVURJKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.