Repotrectinib
(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 Identity
Repotrectinib
(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
PubChem CID: 135565923
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.
2D Structure
Properties
C18H18FN5O2
Molecular Formula
355.40
Molecular Weight
g/mol
355.1445
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
80.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
524
Complexity
SMILES
Canonical SMILES
SMILES: CC1CNC(=O)C2=C3N=C(C=CN3N=C2)NC(C4=C(O1)C=CC(=C4)F)CIsomeric SMILES
SMILES: C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)CSynonyms(20)
Repotrectinib1802220-02-5TPX-0005Augtyro08O3FQ4UNPrepotrectinibum(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-one1,15-Etheno-1H-pyrazolo(4,3-F)(1,4,8,10)benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-, (7S,13R)-1,15-Etheno-1H-pyrazolo(4,3-f)(1,4,8,10)benzoxatriazacyclotridecin-4(5H)-one, 11-fluoro-2,6,7,13-tetrahydro-7,13-dimethyl-, (14Z)-(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(3R,6S,)-45-FLUORO-3,6-DIMETHYL-5-OXA-2,8-DIAZA-1(5,3)-PYRAZOLO(1,5-A)PYRIMIDINA-4(1,2)-BENZENANONAPHAN-9-ONE(3R,6S,)-45-Fluoro-3,6-dimethyl-5-oxa-2,8-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-4(1,2)-benzenanonaphan-9-oneRefChem:178876Multikinase Inhibitor TPX-0005Multi-kinase Inhibitor TPX-0005
Data from PubChem (NCBI)
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