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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9561 rabusertib
Synonyms Click here for help
LY-2603618 | LY2603618
Database Links Click here for help
CAS Registry No. 911222-45-2
ChEMBL Ligand CHEMBL3039517
GtoPdb PubChem SID 249565643
PubChem CID 11955855
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UniChem Compound Search for chemical match using the InChIKey SYYBDNPGDKKJDU-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey SYYBDNPGDKKJDU-ZDUSSCGKSA-N

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LY 2603618 (links to external site)
Cat. No. 6454