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
SMILES / InChI / InChIKey
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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
InChI Key XHHXGKRFUPEPFM-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide
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
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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