3D Structure

2D Descriptor

SMMDB1138

Small molecule name GSK2606414
Small molecule synonyms 7-methyl-5-(1-((3-(trifluoromethyl)phenyl)acetyl)-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
Disease involved Parkinson Disease(PARK)
Disease synonyms PARK
Disease OMIM ID 168600
Drug target name RNA-like ER kinase
Mode of action Antagonist
Clinical trial status Under Investigation (Click here for more information)
Reference 29355603
PubChem compound ID 53469448
DrugBank ID Not Available
KEGG compound ID Not Available
Targeted pathway Protein processing in endoplasmic reticulum
Drug target synonyms Eukaryotic translation initiation factor 2-alpha kinase 3
UniProt ID of drug target Q9NZJ5
UniGene ID of drug target 591589
Target Gene name EIF2AK3
Target Gene synonyms EIF2AK3, PEK, PERK, WRS
Target Gene ID 9451
Target sequence Click here to view the sequences
Target Structure (PDB ID) 4X7K
Kd (If available) Not Available [Reference ]
EC50 (If available) Not Available [Reference ]
Ki (If available) Not Available [Reference ]
IC50 (If available) Not Available [Reference ]

3D Structure

2D Structure

2D Descriptor
Molecular formula C24H20F3N5O
Molecular mass 0451.162 (kg/mol)
IUPAC name 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
Canonical SMILES Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
Canonical SMARTS [#9]-[#6](-[c](:[c](-[#1]):[c](-[#1]):[c](-[#1]):[c]1-[#6](-[#1])(-[#1])-[#6](-[#7]2-[c](:[c](-[#1]):[c](-[#1]):[c](-[c](:[c]3-[#1]):[c](:[c](-[#7](-[#1])-[#1]):[n]:[c](-[#1]):[n]4):[c]4:[n]3-[#6](-[# 1])(-[#1])-[#1]):[c]5-[#1]):[c]5-[#6](-[#1])(-[#1])-[#6]2(-[#1])-[#1])=[#8]):[c]1-[#1])(-[#9])-[#9]
InChi(International Chemical Identifier) InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
LogD (Lipophilicity) 4.101
Molecular solubility 4.101 (mol/L)
Molecular weight 0451.444 (kg/mol)
pKa Value -1.6 3.89 4.94
# of Hydrogen bond acceptors ( Lipinski ) 006
# of Hydrogen bond donor ( Lipinski ) 02
# of Rings 5
# of Rotatable Bonds (RBN) 004
Molecular polar surface area 0077.04
Molecular surface area 438.6
# of Pi-Pi interaction 0
# of double bonds 11
# of chains 28
# of Aromatic rings 22
# of Aromatic bonds 4
Gasteiger charges -0.1662 -0.1662 -0.1662 -0.2768 -0.2708 -0.2378 -0.2237 -0.2245 -0.2863 -9.7e-003 -2.42e-002 2.34e-002 3.86e-002 -4.92e-002 -1.62e-002 -3.97e-002 6.4e-003 0.2229 -5.25e-002 5.75e-002 5.e-002 -5.5e-003 0.1246 -3.83e-002 0.1156 -2.6
Dipole moment 3.98604
Average bond length 1.2897
Radius of gyration 5.54341
Strain energy 19.26
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