ralmitaront   Click here for help

GtoPdb Ligand ID: 12190

Synonyms: Example 1 [WO2017157873A1] | RG-7906 | RG7906 | RO-6889450 | RO6889450
Compound class: Synthetic organic
Comment: Ralmitaront (RO6889450) is a trace amine associated receptor 1 (TA1) partial agonist that was developed by Hoffmann-La Roche as a potential antipsychotic [3], with an alternative molecular target compared to existing antipsychotics [1,4-5], i.e. it does not directly engage dopamine D2 receptors. See also the entry for the dual TA1/5-HT1A agonist ulotaront.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 79.04
Molecular weight 314.17
XLogP 2
No. Lipinski's rules broken 0
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Canonical SMILES CCc1[nH]nc(c1C)C(=O)Nc1ccc(cc1)[C@H]1CNCCO1
Isomeric SMILES CCc1c(c(n[nH]1)C(=O)Nc1ccc(cc1)[C@H]1CNCCO1)C
InChI InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11130 ralmitaront
Synonyms Click here for help
Example 1 [WO2017157873A1] | RG-7906 | RG7906 | RO-6889450 | RO6889450
Database Links Click here for help
Specialist databases
GPCRdb Ligand ralmitaront
Other databases
CAS Registry No. 2133417-13-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL4594376
GtoPdb PubChem SID 472319312
PubChem CID 130429734
Search Google for chemical match using the InChIKey XHHXGKRFUPEPFM-OAHLLOKOSA-N
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UniChem Compound Search for chemical match using the InChIKey XHHXGKRFUPEPFM-OAHLLOKOSA-N
UniChem Connectivity Search for chemical match using the InChIKey XHHXGKRFUPEPFM-OAHLLOKOSA-N