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]
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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

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]

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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.