JNJ 10397049 - Moligand™, ≥99%(HPLC) , Antagonist of OX 1 receptor;Antagonist of OX 2 receptor, CAS No.708275-58-5, Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

CAS: 708275-58-5 Cat. No.: J286949 Molecular Weight: 484.18 PubChem CID: 9869934

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

GTPL1701 | 1-(2,4-dibromophenyl)-3-[(4s,5s)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea | AKOS024458089 | NCGC00379105-01 | JNJ 10397049 | 3-(2,4-dibromophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea | Urea, N-(2,4-dibromophenyl)-N'-((4S,5S)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

GTPL1701 | 1-(2, 4-dibromophenyl)-3-[(4s, 5s)-2, 2-dimethyl-4-phenyl-1, 3-dioxan-5-yl]urea | AKOS024458089 | NCGC00379105-01 | JNJ 10397049 | 3-(2, 4-dibromophenyl)-1-[(4S, 5S)-2, 2-dimethyl-4-phenyl-1, 3-dioxan-5-yl]urea | Urea, N-(2, 4-dibromophenyl)-N'-((4S, 5S)

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Selective OX2receptor antagonist (pIC50= 7.4 for chimeric OX2receptors; pKBvalues are 5.9 and 8.5 for OX1and OX2receptors respectively). Shows no significant activity in a panel of over 50 other neurotransmitters and neuropeptide receptors. Achieves high

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1(OCC(C(O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Br)Br)C
• IUPAC Name: 1-(2,4-dibromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
• InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
• INCHI: 1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
• Isomeric SMILES: CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Br)Br)C
• PubChem CID: 9869934
• Molecular Weight: 484.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Ketals Bromobenzenes Aryl bromides 1,3-dioxanes Ureas Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Ketal - Bromobenzene - Halobenzene - Meta-dioxane - Aryl bromide - Aryl halide - Urea - Acetal - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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)

HCRTR1 Tclin Orexin receptor type 1 (1 Activities)

Discover Target: HCRTR1

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

HCRTR2 Tclin Orexin receptor type 2 (3 Activities)

Discover Target: HCRTR2

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

HCRTR1 Tclin Orexin receptor 1 (5435 Activities)

Discover Target: HCRTR1

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

TACR3 Tchem Neurokinin 3 receptor (1696 Activities)

Discover Target: TACR3

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

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)

Discover Target: HCRTR2

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

Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

Discover Target: Npy1r

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 484.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 483.982 Da
• Monoisotopic Mass: 481.984 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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