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XL388-C2-NH2

CAT: 0804-HY-139084Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139084Size:1 Each
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Description
XL388-C2-NH2 is a monomeric compound extracted from patent WO2019212990A1, Monomer Z[1].
CAS Number
2250061-94-8
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/xl388-c2-nh2.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C(S(=O)(CCN)=O)C(F)=C1C)N2CCOC3=CC=C(C4=CC=C(N)N=C4)C=C3C2
Molecular Formula
C24H25FN4O4S
Molecular Weight
484.54
References & Citations
[1]PITZEN J, et, al. C40-, c28-, and c-32-linked rapamycin analogs as mtor inhibitors. WO2019212990A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

XL388-C2-NH2
CAS Number2250061-94-8
PubChem CID135372833
IUPAC Name[4-(2-aminoethylsulfonyl)-3-fluoro-2-methylphenyl]-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
Molecular FormulaC24H25FN4O4S
Molecular Weight484.5
XLogP1.6
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity809
SMILES
CC1=C(C=CC(=C1F)S(=O)(=O)CCN)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N
InChI
InChI=1S/C24H25FN4O4S/c1-15-19(4-6-21(23(15)25)34(31,32)11-8-26)24(30)29-9-10-33-20-5-2-16(12-18(20)14-29)17-3-7-22(27)28-13-17/h2-7,12-13H,8-11,14,26H2,1H3,(H2,27,28)
InChIKey
QIXGYIWSGSFKFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of XL388-C2-NH2
CAS: 2250061-94-8
CID: 135372833
Formula: C24H25FN4O4S
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass484.15805463
Monoisotopic Mass484.15805463
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity809
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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