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.
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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
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- 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
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