Details of the Drug

General Information of Drug (ID: DMV0QI1)

Drug Name

E-5842

Synonyms

E 5842; E5842; 4-(4-fluorophenil)-1,2,3,4-tetrahydro-1-(4-(1,2,4-triazol-1-il)butyl)pyridine citrate; 4-(4-fluorophenyl)-1-[4-(1,2,4-triazol-1-yl)butyl]-3,6-dihydro-2H-pyridine

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

492.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C23H29FN4O7
IUPAC Name: 4-(4-fluorophenyl)-1-[4-(1,2,4-triazol-1-yl)butyl]-3,6-dihydro-2H-pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid
Canonical SMILES: C1CN(CC=C1C2=CC=C(C=C2)F)CCCCN3C=NC=N3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI: InChI=1S/C17H21FN4.C6H8O7/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,13-14H,1-2,8-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey: LTBKOSQVBVYJKW-UHFFFAOYSA-N