XMD8-92   

GtoPdb Ligand ID: 8057

Synonyms: XMD 8-92
Compound class: Synthetic organic
Comment: XMD8-92 is an investigational inhibitor of the mitogen-activated protein kinase, ERK5 (mitogen-activated protein kinase 7, aka BMK1) [1]. It was tested in preclinical studies.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 97.44
Molecular weight 474.24
XLogP 5.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)N1CCC(CC1)O
Isomeric SMILES CCOc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)N1CCC(CC1)O
InChI InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChI Key QAPAJIZPZGWAND-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Synonyms
XMD 8-92
Database Links
CAS Registry No. 1234480-50-2
ChEBI CHEBI:60325
ChEMBL Ligand CHEMBL1673046
GtoPdb PubChem SID 249565737
PubChem CID 46843772
RCSB PDB Ligand 4WG
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SynPHARM 81091 (in complex with mitogen-activated protein kinase 7)

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Tocris
XMD 8-92
Cat. No. 4132