prexasertib   Click here for help

GtoPdb Ligand ID: 9549

Synonyms: LY2606368
Compound class: Synthetic organic
Comment: Prexasertib (LY2606368), an investigational small molecule checkpoint kinase 1 (CHK1) inhibitor [2] that exhibits anti-tumour activity in preclinical models of pediatric cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 134.76
Molecular weight 365.16
XLogP 1.73
No. Lipinski's rules broken 0
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Canonical SMILES NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
Isomeric SMILES NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
InChI InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
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Compound class Synthetic organic
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International Nonproprietary Names Click here for help
INN number INN
10276 prexasertib
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Database Links Click here for help
CAS Registry No. 1234015-52-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL3544911
GtoPdb PubChem SID 336446935
PubChem CID 46700756
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UniChem Compound Search for chemical match using the InChIKey DOTGPNHGTYJDEP-UHFFFAOYSA-N
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