Details of the Drug

General Information of Drug (ID: DMZIHKY)

Drug Name
XMD8-92
Synonyms XMD 8-92
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.6
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H30N6O3
IUPAC Name
2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Canonical SMILES
CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C
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)
InChIKey
QAPAJIZPZGWAND-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46843772
ChEBI ID
CHEBI:60325
CAS Number
1234480-50-2
TTD ID
D0M0QQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Doublecortin-like kinase 2 (DCLK2) TTHK3MO DCLK2_HUMAN Inhibitor [1]
Extracellular signal-regulated kinase 5 (ERK5) TTU6FSC MK07_HUMAN Inhibitor [1]
Non-receptor tyrosine-protein kinase TNK1 (TNK1) TTWS7I3 TNK1_HUMAN Inhibitor [1]
Polo-like kinase 4 (PLK4) TTGPNZQ PLK4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pharmacological inhibition of BMK1 suppresses tumor growth through promyelocytic leukemia protein. Cancer Cell. 2010 Sep 14;18(3):258-67.