Tanaproget - Moligand™, ≥99% , Agonist of Progesterone receptor, CAS No.304853-42-7, Agonist of Progesterone receptor

CAS: 304853-42-7 Cat. No.: T125113 Molecular Weight: 297.37 EC Number: 689-978-3 PubChem CID: 4369524

GRADE & PURITY Moligand™, ≥99%

Synonyms

DB04787 | SCHEMBL62188 | Tanaproget [USAN] | A919251 | HY-15606 | 5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile | 5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DB04787 | SCHEMBL62188 | Tanaproget [USAN] | A919251 | HY-15606 | 5-(4, 4-dimethyl-2-sulfanylidene-2, 4-dihydro-1H-3, 1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile | 5-(4, 4-Dimethyl-2-thioxo-1, 4-dihydro-2H-3, 1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-c

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Description:
IC50 Value: 0.1 nM (EC50, induce alkaline phosphatase activity) [1]
Tanaproget is a novel nonsteroidal progesterone receptor agonist which can bind to the PR from various species with a higher relative affinity than

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.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Progesterone receptor

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C
• IUPAC Name: 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
• InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
• Isomeric SMILES: CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C
• PubChem CID: 4369524
• Molecular Weight: 297.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: N-methylpyrroles Benzenoids Thiocarbamic acid esters Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Thiocarbamic acid ester - Thiocarbamic acid derivative - Oxacycle - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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)

PGR Tclin Progesterone receptor (3 Activities)

Discover Target: PGR

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

T47D (39041 Activities)

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

HepG2 (196354 Activities)

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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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO
• Molecular Weight: 297.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 297.094 Da
• Monoisotopic Mass: 297.094 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 483.000
• 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