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Selitrectinib 10mM * 1mL in DMSO

CAT: 0628-A19252-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No
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CAT#:0628-A19252-10mM-DSize:10 mM x 1mL in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2097002-61-2

Chemical Information

Selitrectinib

Selitrectinib is under investigation in clinical trial NCT03215511 (Phase 1/2 Study of LOXO-195 in Patients With Previously Treated NTRK Fusion Cancers).

CAS Number2097002-61-2
PubChem CID129103609
IUPAC Name(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
Molecular FormulaC20H21FN6O
Molecular Weight380.4
XLogP2
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count28
Formal Charge0
Complexity593
SMILES
C[C@@H]1CCC2=C(C=C(C=N2)F)[C@H]3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1
InChI
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
InChIKey
OEBIHOVSAMBXIB-SJKOYZFVSA-N
Chemical Structure
2D Structure
2D structure of Selitrectinib
CAS: 2097002-61-2
CID: 129103609
Formula: C20H21FN6O
MW: 380.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass380.17608748
Monoisotopic Mass380.17608748
Topological Polar Surface Area75.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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