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
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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
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Molecular structure representations generated using Open Babel