rabusertib   Click here for help

GtoPdb Ligand ID: 7960

Synonyms: LY-2603618 | LY2603618
Compound class: Synthetic organic
Comment: Rabusertib is an inhibitor of the cell cycle checkpoint kinase 1 (CHK1) with potential chemopotentiating activity [1-3]. It is the first selective CHK1 inhibitor to enter clinical cancer trials
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 97.4
Molecular weight 435.09
XLogP 1.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cc(Br)c(cc1OCC1CNCCO1)C)Nc1cnc(cn1)C
Isomeric SMILES O=C(Nc1cc(Br)c(cc1OC[C@@H]1CNCCO1)C)Nc1cnc(cn1)C
InChI InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
InChI Key SYYBDNPGDKKJDU-ZDUSSCGKSA-N
No information available.
Summary of Clinical Use Click here for help
Phase I/II clinical trials for non-small-cell lung cancer and pancreatic cancer have been completed. A further Phase I/II trial for advanced or metastatic non-small-cell lung cancer (NCT00988858; LY2603618 in combination with pemetrexed) is ongoing (Nov 2014).
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Inhibiting the activity of CHK1 may prevent the repair of DNA caused by DNA-damaging agents such as chemotherapeutics, thus potentiating their cytotoxic antitumor effects.