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Serabelisib

CAT: 0127-BUP08016-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08016-06Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1268454-23-4
Synonyms
TAK-117, INK1117, MLN1117
Purity
=95%
Smiles
C(=O)(C=1N2C(=NC1)C=CC(=C2)C=3C=C4C(=CC3)OC(N)=N4)N5CCOCC5

Chemical Information

Serabelisib

Serabelisib is under investigation in clinical trial NCT02625259 (A Study to Evaluate the Relative Bioavailability, Effect of Food, and Gastric Potential Hydrogen (pH) Modification on the Pharmacokinetics of TAK-117 (MLN1117) in Healthy Participants).

CAS Number1268454-23-4
PubChem CID70798655
IUPAC Name[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone
Molecular FormulaC19H17N5O3
Molecular Weight363.4
XLogP2.3
Topological Polar Surface Area98.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity557
SMILES
C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N
InChI
InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
InChIKey
BLGWHBSBBJNKJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Serabelisib
CAS: 1268454-23-4
CID: 70798655
Formula: C19H17N5O3
MW: 363.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass363.13313942
Monoisotopic Mass363.13313942
Topological Polar Surface Area98.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity557
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

Alternative Products

CatalogName
HY-12285-01Serabelisib
MBS384918-01MLN1117 (Serabelisib)
C13514-100mgSerabelisib (TAK-117)
A15529-2MLN1117 (Serabelisib) 2mg
A15529-1MLN1117 (Serabelisib) 1mg
A15529-500MLN1117 (Serabelisib) 500mg
A15529-100MLN1117 (Serabelisib) 100mg
A15529-5MLN1117 (Serabelisib) 5mg
A15529-10mM-DMLN1117 (Serabelisib) 10mM * 1mL in DMSO

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