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Repotrectinib 50mg

CAT: 0628-A19850-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19850-50Size:50 mg
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CAS Number
1802220-02-5

Chemical Information

Repotrectinib

Repotrectinib is an azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary carboxamide, a cyclic ether, a pyrazolopyrimidine, an azamacrocycle and a member of monofluorobenzenes.

CAS Number1802220-02-5
PubChem CID135565923
IUPAC Name(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
Molecular FormulaC18H18FN5O2
Molecular Weight355.4
XLogP2.1
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity524
SMILES
C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C
InChI
InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKey
FIKPXCOQUIZNHB-WDEREUQCSA-N
Chemical Structure
2D Structure
2D structure of Repotrectinib
CAS: 1802220-02-5
CID: 135565923
Formula: C18H18FN5O2
MW: 355.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass355.14445300
Monoisotopic Mass355.14445300
Topological Polar Surface Area80.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity524
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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