Details of the Drug

General Information of Drug (ID: DMWYJF6)

Drug Name
Complex heterocyclic compound 1
Synonyms PMID28447479-Compound-30
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 592.7
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H30F2N8O2S
IUPAC Name
2-[[2-ethyl-8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
Canonical SMILES
CCC1=C(N2C=C(C=C(C2=N1)F)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F
InChI
InChI=1S/C29H30F2N8O2S/c1-3-23-28(35(2)29-34-26(24(13-32)42-29)18-4-6-19(30)7-5-18)39-14-20(12-22(31)27(39)33-23)37-10-8-36(9-11-37)17-25(41)38-15-21(40)16-38/h4-7,12,14,21,40H,3,8-11,15-17H2,1-2H3
InChIKey
XWIATKKSLBPZTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78427770
ChEBI ID
CHEMBL5996718
TTD ID
D0F1FD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular lysophospholipase D (E-NPP2) TTSCIM2 ENPP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Autotaxin inhibitors: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):815-829.