Details of the Drug

General Information of Drug (ID: DMUGWO6)

Drug Name
PMID20936789C31
Synonyms GTPL8180; BDBM50330575
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) 416.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H28N4O5
IUPAC Name
(2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid
Canonical SMILES
C[C@H]1[C@H](N(CC[C@H]1C(=O)O)C2=NC(=CN=C2N)C3=CC(=C(C(=C3)OC)OC)OC)C
InChI
InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
InChIKey
YPKLAWUGDWZBMV-OUCADQQQSA-N
Cross-matching ID
PubChem CID
49837564
TTD ID
D0K0UJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NIMA-related kinase 1 (NEK1) TTO5QT2 NEK1_HUMAN Inhibitor [1]
NIMA-related kinase 2 (NEK2) TT3VZ24 NEK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Aminopyrazine inhibitors binding to an unusual inactive conformation of the mitotic kinase Nek2: SAR and structural characterization. J Med Chem. 2010 Nov 11;53(21):7682-98.