SB 218078   

GtoPdb Ligand ID: 6037

Synonyms: SB-218078
Compound class: Synthetic organic
Comment: SB 218078 inhibits activity of checkpoint kinase 1 (CHK1). It is compound 10 in [4] and was originally described as a PKC inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 69.02
Molecular weight 393.11
XLogP 6.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4C2OC(n3c3c1cccc3)CC2
Isomeric SMILES O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4C2OC(n3c3c1cccc3)CC2
InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
InChI Key OTPNDVKVEAIXTI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-3,5-dione
Synonyms
SB-218078
Database Links
CAS Registry No. 135897-06-2
ChEMBL Ligand CHEMBL304428
GtoPdb PubChem SID 178102659
PubChem CID 3387354
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Tocris
SB 218078
Cat. No. 2560