Details of the Drug

General Information of Drug (ID: DMGJ1X2)

Drug Name

Aplindore fumarate

Synonyms

Aplindore; Aplindore fumarate (USAN); WAY-DAB-452; (2S)-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one; 8H-1,4-Dioxino(2,3-e)indol-8-one,2,3,7,9-tetrahydro-2-(((phenylmethyl)amino)methyl)-,2(S)-, (2E)-2-butenediotate (1:1)

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

426.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C22H22N2O7
IUPAC Name: (2S)-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one;(E)-but-2-enedioic acid
Canonical SMILES: C1[C@@H](OC2=C(O1)C=CC3=C2CC(=O)N3)CNCC4=CC=CC=C4.C(=C/C(=O)O)\\C(=O)O
InChI: InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKey: GELJVTSEGKGLDF-QDSMGTAFSA-N