6EJ

(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

Created: 2016-03-23
Last modified:  2016-05-25

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count64
Aromatic Bond Count12
2D diagram of 6EJ
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Chemical Component Summary

Name(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H26 F N5 O3
Molecular Weight451.493
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F
SMILESCACTVS3.385Fc1ccc2C=CC(=O)N3C[CH](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
SMILESOpenEye OEToolkits2.0.4c1cc(c2c3c1C=CC(=O)N3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
Canonical SMILESCACTVS3.385 Fc1ccc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
InChIInChI1.03 InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
InChIKeyInChI1.03 SRICOHRDRMZREQ-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank IDDB15345 
NameGSK-945237
Groups investigational
DescriptionGSK-945237 is under investigation in clinical trial NCT01039610 (A Single Center Four Part Study in Healthy Adult Subjects to Evaluate: the Safety, Tolerability and Pharmacokinetics of a Single Oral Dose and Repeat Escalating Oral Doses of GSK945237; the Effect of Linezolid on Hematology Safety Parameters; and the Effects of GSK945237 and Moxifloxacin on QTc.).
SynonymsGSK-945237
CategoriesHeterocyclic Compounds, Fused-Ring
CAS number944406-54-6

Related Resource References

Resource NameReference
PubChem 119057475
ChEMBL CHEMBL3793226