HET-0016 - Moligand™, ≥98% , Inhibitor of CYP4F12, CAS No.339068-25-6, Inhibitor of CYP4F12

CAS: 339068-25-6 Cat. No.: H275645 Molecular Weight: 206.3

GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEBI:172333 | N-(4-butyl-2-methylphenyl)-N''''-hydroxyimidoformamide | N-Hydroxy-N'-(4-N-butyl-2-methylphenyl)formanidine | Bio6A6 | HMS1445D06 | J-019371 | WS-02153 | BDBM50106737 | MFCD30719692 | AKOS040733374 | N-(4-butyl-2-methylphenyl)-N'-hydroxyfor

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

CHEBI:172333 | N-(4-butyl-2-methylphenyl)-N''''-hydroxyimidoformamide | N-Hydroxy-N'-(4-N-butyl-2-methylphenyl)formanidine | Bio6A6 | HMS1445D06 | J-019371 | WS-02153 | BDBM50106737 | MFCD30719692 | AKOS040733374 | N-(4-butyl-2-methylphenyl)-N'-hydroxyfor

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Inhibits 20-HETE production (IC 50 values are 18, 12 and 21 nM for CPY4A1, 4A2 and 4A3 respectively). Increases renal blood flow and inhibits cerebral ischemic damage in vivo. Crosses the blood-brain barrier.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP4F12

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC1=CC(=C(C=C1)N=CNO)C
• IUPAC Name: N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide
• InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)
• Isomeric SMILES: CCCCC1=CC(=C(C=C1)N=CNO)C
• Alternate CAS: 339068-25-6
• MeSH Entry Terms: HET 0016;HET0016;N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine;N-hydroxy-N-4-butyl-2-methylphenylformamidine
• Molecular Weight: 206.3
• Reaxy-Rn: 10538322
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10538322&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Formamidines Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Formamidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

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

CYP4F12 Tbio Cytochrome P450 4F12 (0 Activities)

Discover Target: CYP4F12

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

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

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

Homo sapiens (32628 Activities)

Explore this target

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

CYP4F12 Tbio Cytochrome P450 4F12 (23 Activities)

Discover Target: CYP4F12

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

CYP4F11 Tbio Cytochrome P450 4F11 (6 Activities)

Discover Target: CYP4F11

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 25 mM
• Molecular Weight: 206.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 44.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 194.000
• 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