XL147

Iupac Name：N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

Molecular Weight：426.853

Modify Date.: 2022-11-22 20:10

Introduction: XL147 analogue is one of Pyrimidine derivatives as JAK-2 inhibitors in combination with other agents and their use in the treatment of diseases. XL147Supplier View more+

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1. Names and Identifiers

1.1 Name: XL147
1.2 Synonyms: N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide XL 147 N-[3-(2,1,3-Benzothiadiazol-5-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide, N-[3-(Benzo[c][1,2,5]thiadiazol-5-ylaMino)quinoxalin-2-yl]-4-MethylbenzenesulfonaMide PI3K inhibitor X PI3K inhibitorX SAR245408 XL 147 XL-147 XL-147(SAR245408)

1.3 CAS No.: 956958-53-5

1.4 CID: 1893730

1.5 Molecular Formula: C21H16N6O2S2 (isomer)

1.6 Inchi: InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)

1.7 InChkey: MQMKRQLTIWPEDM-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4

1.9 Isomers Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4

2. Properties

2.1 Density: 1.469g/cm³

2.1 Boiling point: 627.242°C at 760 mmHg

2.1 Refractive index: 1.697

2.1 Flash Point: 333.144°C

2.1 Precise Quality: 448.07800

2.1 PSA: 149.61000

2.1 logP: 5.06300

2.1 pKa: 6.71±0.30(Predicted)

3. Use and Manufacturing

3.1 Usage: XL147 analogue is one of Pyrimidine derivatives as JAK-2 inhibitors in combination with other agents and their use in the treatment of diseases. XL147Supplier

4. Safety and Handling

4.1 Hazard Declaration: H302

4.1 Caution Statement: P264, P270, P301+P312, P330, P501

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Uses: Pyrimidine derivatives as JAK-2 inhibitors in combination with other agents and their use in the treatment of diseases.

6.1 Target: Value

6.2 PI3Kβ (Cell-free assay): 383 nM

6.3 Description: XL147 analog is an analog of XL147 (Item No. 18011).

6.4 Uses: XL147 analogue is one of Pyrimidine derivatives as JAK-2 inhibitors in combination with other agents and their use in the treatment of diseases.

7. Computational chemical data

Molecular Weight: 426.853g/mol
Molecular Formula: C₂₁H₁₆N₆O₂S₂
Compound Is Canonicalized: True
XLogP3-AA: 4.2
Exact Mass: 448.07761612
Monoisotopic Mass: 448.07761612
Complexity: 711
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 9
Topological Polar Surface Area: 146
Heavy Atom Count: 31
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHAQQQAAADAiBXgAz8bLIEAKgAyZiZHDCgD0hEiAJmDgwdJiIYOLA2dGUJAhokALIyCcQgAAOEACAAAQAACAgAQAACAAAQAAAAAAAAA==

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