≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
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)
| Canonical Smiles | CCN1C=C(C=N1)N2C(=C(C3=C2C(=C(C=C3)Cl)F)SC4=CC=CC(=C4F)C(=O)O)C5CC5 |
|---|---|
| IUPAC Name | 3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorobenzoic acid |
| InChIKey | BQMMCRXYIIKAOB-UHFFFAOYSA-N |
| 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) |
| 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 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| 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 |
| 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 Ų |
| 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 |
