Details of the Drug

General Information of Drug (ID: DMUWRIF)

Drug Name
DAP-81
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Therapeutic Class
Anticancer Agents
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H20N6O4
IUPAC Name
N-[4-[[4-(2-benzoylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
Canonical SMILES
CC(=O)NC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC=C3C(=O)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H20N6O4/c1-16(32)27-18-11-13-19(14-12-18)28-25-26-15-22(31(34)35)24(30-25)29-21-10-6-5-9-20(21)23(33)17-7-3-2-4-8-17/h2-15H,1H3,(H,27,32)(H2,26,28,29,30)
InChIKey
LOMJSEHTDFISSP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9548005
ChEBI ID
CHEMBL1242101
TTD ID
D05ZCQ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polo-like kinase 1 (PLK1) TTIYVQP PLK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Polo-like kinase 1 (PLK1) DTT PLK1 4.16E-07 -0.38 -0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Polo-like kinase (PLK) inhibitors in preclinical and early clinical development in oncology. Oncologist. 2009 Jun;14(6):559-70.