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XL147 analogue 5mg

CAT: 0628-A10995-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A10995-5Size:5 mg
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CAS Number
956958-53-5

Chemical Information

XL147

XL147 is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an antineoplastic agent and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an aromatic amine, a sulfonamide, a quinoxaline derivative and a benzothiadiazole.

CAS Number956958-53-5
PubChem CID1893730
IUPAC NameN-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
Molecular FormulaC21H16N6O2S2
Molecular Weight448.5
XLogP4.2
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity711
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4
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)
InChIKey
MQMKRQLTIWPEDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of XL147
CAS: 956958-53-5
CID: 1893730
Formula: C21H16N6O2S2
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass448.07761612
Monoisotopic Mass448.07761612
Topological Polar Surface Area146 Ų
Heavy Atom Count31
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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