Repotrectinib 10mM * 1mL in DMSO

CAT: 0628-A19850-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A19850-10mM-DSize:10 mM x 1mL in DMSO

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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 Number	1802220-02-5
PubChem CID	135565923
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 Formula	C18H18FN5O2
Molecular Weight	355.4
XLogP	2.1
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	26
Formal Charge	0
Complexity	524

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

CAS: 1802220-02-5

CID: 135565923

Formula: C18H18FN5O2

MW: 355.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	355.4
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	355.14445300
Monoisotopic Mass	355.14445300
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Repotrectinib 10mM * 1mL in DMSO

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