Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >Anti-Allergic Agents>Custom Manufacturing
XL-388 structure
XL-388 structure

XL-388

Iupac Name:[7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CAS No.: 1251156-08-7
Molecular Weight:455.504
Modify Date.: 2022-11-22 20:07
Introduction:

XL388 is a highly potent and ATP-competitive mTOR inhibitor with an IC50 of 9.9 nM. XL388 simultaneously inhibits both mTORC1 and mTORC2.

View more+
1. Names and Identifiers
1.1 Name
XL-388
1.2 Synonyms

(7-(6-Aminopyridin-3-yl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methy [7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]-methanone [7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]-methanone XL388 Methanone, [7-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]- XL 388 XL388

1.3 CAS No.
1251156-08-7
1.4 CID
59604787
1.5 Molecular Formula
C23H22FN3O4S (isomer)
1.6 Inchi
InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
1.7 InChkey
LNFBAYSBVQBKFR-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
1.9 Isomers Smiles
CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
2. Properties
2.1 Density
1.354±0.06 g/cm3(Predicted)
2.1 Boiling point
738.6±60.0 °C(Predicted)
2.1 Refractive index
1.619
2.1 Flash Point
400.5±32.9 °C
2.1 PSA
111.70000
2.1 logP
1.44
2.1 Solubility
Insuluble (9.1E-3 g/L) (25 oC),
2.2 pKa
6.22±0.13(Predicted)
3. Other Information
3.0 Mesh Entry Terms
XL388
4. Computational chemical data
  • Molecular Weight: 455.504g/mol
  • Molecular Formula: C23H22FN3O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.5
  • Exact Mass: 455.13150553
  • Monoisotopic Mass: 455.13150553
  • Complexity: 776
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 111
  • Heavy Atom Count: 32
  • 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: AAADceB7OQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAAB0AAAHwQQAAAADATh2g6/t5NIFAqoAjN3dHDCiCk1KjAI2Dk+bNiOJvLktZuHOSjm1hPY6aeYyPCOsAACgAAYAABgAAUAADAAAAAAAAAAAA==
5. Recommended Suppliers
Global14SuppliersView all >>
XL388 1251156-08-7 supplier
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
  • Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
  • Tel:86-21-61723543
XL388
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2018/11/21
Inquire
  • Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
  • Tel:86-21-61124658
XL388
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/06/12
Inquire
XL388
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
XL388
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
6. Realated Product Infomation