Details of the Drug

General Information of Drug (ID: DMP9RBK)

Drug Name
WZ4003
Synonyms WZ-4003
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) 497
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H29ClN6O3
IUPAC Name
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
Canonical SMILES
CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
InChI
InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKey
SDGJBAUIGHSMRI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72200024
CAS Number
1214265-58-3
TTD ID
D00HLW
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
NUAK family SNF1-like kinase 2 (NUAK2) TTHVOTQ NUAK2_HUMAN Inhibitor [1]
Omphalocele kinase 1 (NUAK1) TT65FL0 NUAK1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
NUAK family SNF1-like kinase 1 (NUAK1) OTLLHJJQ NUAK1_HUMAN Drug Response [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Characterization of WZ4003 and HTH-01-015 as selective inhibitors of the LKB1-tumour-suppressor-activated NUAK kinases. Biochem J. 2014 Jan 1;457(1):215-25.