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PAT-505 - 98%, high purity , CAS No.1782070-22-7

COA

Grade & Purity:

≥98%

Cas Number: 1782070-22-7
Molecular Weight: 473.92
PubChem CID: 118094189

In stock

Item Number

P649744

Grouped product items
SKU	Size	Availability	Price
P649744-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$550.90
P649744-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$850.90
P649744-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,850.90
P649744-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,950.90

View related series

Metabolic Enzyme/Protease (4860) Nucleic Acid Metabolism (395) Phosphodiesterase (PDE) (252)

Basic Description

Synonyms	3-((6-chloro-2-cyclopropyl-1-(1-ethyl-1H-pyrazol-4-yl)-7-fluoro-1H-indol-3-yl)thio)-2-fluorobenzoic acid \| 3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid \| Benzoic acid, 3-((6-chloro-2-cyclopropyl-1-(1-e
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	PAT-505 is a potent, selective, noncompetitive and orally available autotaxin inhibitor, with an IC 50 of 2 nM in Hep3B cells, 9.7 nM in human blood and 62 nM in mouse plasma.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	PAT-505 is a potent, selective, noncompetitive and orally available autotaxin inhibitor, with an IC 50 of 2 nM in Hep3B cells, 9.7 nM in human blood and 62 nM in mouse plasma. In Vitro PAT-505 is a potent, selective, noncompetitive and orally available autotaxin inhibitor, with an IC 50 of 2 nM in Hep3B cells, 9.7 nM in human blood and 62 nM in mouse plasma. PAT-505 is selective for ATX versus other ENPP proteins, and shows marginal inhibition of radiolabeled agonist or antagonist binding to the adenosine A3 receptor, MT1 melatonin receptor, prostaglandin E2 EP4 receptor, 5-HT5a serotonin receptor, and GABA-gated Cl - channel with 50%-70% inhibition at 10 µM. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo PAT-505 suppresses ATX lysoPLD activity with an average IC 50 value of 62 nM and an average IC 90 value of 630 nM in mouse plasma, and the IC 90 in rat plasma is ∼770 nM. PAT-505 (30 mg/kg, p.o.) significantly reduces fibrotic score, the percentage of PSR-positive area, and α-SMA immunoreactivity in mouse model of nonalcoholic steatohepatitis (NASH) . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Autotaxin 2 nM (IC 50 , In Hep3B cells) Autotaxin 9.7 nM (IC 50 , In human blood ) Autotaxin 62 nM (IC 50 , In mouse plasma)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Thioethers
    - Subclass Aryl thioethers

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Diarylthioethers
Alternative Parents	M-sulfanylbenzoic acids Halobenzoic acids 2-halobenzoic acids Indoles Benzoic acids Thiophenol ethers Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Substituted pyrroles Aryl fluorides Aryl chlorides Vinylogous halides Pyrazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Diarylthioether - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - M-sulfanylbenzoic acid or derivatives - M-sulfanylbenzoic acid - Indole or derivatives - Indole - Benzoic acid - Benzoic acid or derivatives - 1-carboxy-2-haloaromatic compound - Thiophenol ether - Benzoyl - Halobenzene - Fluorobenzene - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Pyrrole - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
External Descriptors	Not available
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid
INCHI	InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)
InChIKey	BQMMCRXYIIKAOB-UHFFFAOYSA-N
Smiles	CCN1C=C(C=N1)N2C(=C(C3=C2C(=C(C=C3)Cl)F)SC4=CC=CC(=C4F)C(=O)O)C5CC5
Isomeric SMILES	CCN1C=C(C=N1)N2C(=C(C3=C2C(=C(C=C3)Cl)F)SC4=CC=CC(=C4F)C(=O)O)C5CC5
Alternate CAS	1782070-22-7
PubChem CID	118094189
Molecular Weight	473.92

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 48.33 mg/mL (101.98 mM; Need ultrasonic)
Molecular Weight	473.900 g/mol
XLogP3	5.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	473.078 Da
Monoisotopic Mass	473.078 Da
Topological Polar Surface Area	85.400 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	704.000
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

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