MK-8776   

GtoPdb Ligand ID: 7943

Synonyms: MK 8776 | SCH 900776
Compound class: Synthetic organic
Comment: The discovery and synthesis of MK-8776 (a.k.a. SCH 900776) is described in [2], where it is compound 9b. In the article by Guzi et al (2011) [1], the compound is shown with an (R) stereo center (see PubChem CID 46239015), whereas it is shown with no stereochemistry by Labroli et al (2011). MK-8776 is primarily an inhibitor of checkpoint kinase 1 (CHK1), with minimal inhibitory activity on cyclin dependent kinase 2 (CDK2).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 86.06
Molecular weight 375.08
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cn1ncc(c1)c1cnn2c1nc(C1CCCNC1)c(c2N)Br
Isomeric SMILES Cn1ncc(c1)c1cnn2c1nc(C1CCCNC1)c(c2N)Br
InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
InChI Key GMIZZEXBPRLVIV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[5,1-b]pyrimidin-7-amine
Synonyms
MK 8776 | SCH 900776
Database Links
CAS Registry No. 891495-88-8
ChEMBL Ligand CHEMBL1643208
GtoPdb PubChem SID 249565626
PubChem CID 16224745
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