TAK-700 (Orteronel) - ≥98% , CAS No.426219-18-3

CAS: 426219-18-3 Cat. No.: T126788 Molecular Weight: 307.35

GRADE & PURITY ≥98%

Synonyms

CHEBI:94965 | FT-0773259 | AKOS015919494 | TAK-700; Orteronel | A903530 | H-Dab-OH | Oteronel | Prestwick0_000727 | TAK 700 racemate | (S/R)-Orteronel | 6-{7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl}-N-methylnaphthalene-2-carboxamide | FT-0660512 | TA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CHEBI:94965 | FT-0773259 | AKOS015919494 | TAK-700; Orteronel | A903530 | H-Dab-OH | Oteronel | Prestwick0_000727 | TAK 700 racemate | (S/R)-Orteronel | 6-{7-hydroxy-5H, 6H, 7H-pyrrolo[1, 2-c]imidazol-7-yl}-N-methylnaphthalene-2-carboxamide | FT-0660512 | TA

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TAK-700 is an oral, selective, non-steroidal androgen synthesis inhibitor of the 17, 20 lyase, which is a key enzyme in the production of steroidal hormones. In preclinical studies, TAK-700 has been shown to bind to and inhibit the enzyme

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765040
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765040
• Canonical Smiles: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
• IUPAC Name: 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide
• InChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-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)
• Isomeric SMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
• Molecular Weight: 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
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - N-substituted imidazole - Azole - Imidazole - Tertiary alcohol - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (1 Activities)

Discover Target: CYP17A1

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

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 57 mg/mL (185.5 mM) Ethanol: 8 mg/mL (26.02 mM) Water: <1 mg/mL
• Molecular Weight: 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: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1