taltirelin   Click here for help

GtoPdb Ligand ID: 2143

Synonyms: TA 0910
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 170.59
Molecular weight 405.18
XLogP -3.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1C(=O)CC(NC1=O)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1[nH]cnc1
Isomeric SMILES CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1
InChI InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
InChI Key LQZAIAZUDWIVPM-SRVKXCTJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
International Nonproprietary Names Click here for help
INN number INN
7503 taltirelin
Synonyms Click here for help
TA 0910
Database Links Click here for help
Specialist databases
GPCRdb Ligand taltirelin
Other databases
CAS Registry No. 103300-74-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2107016
GtoPdb PubChem SID 135651232
PubChem CID 114750
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UniChem Compound Search for chemical match using the InChIKey LQZAIAZUDWIVPM-SRVKXCTJSA-N
UniChem Connectivity Search for chemical match using the InChIKey LQZAIAZUDWIVPM-SRVKXCTJSA-N
Wikipedia Taltirelin

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Tocris
Taltirelin (links to external site)
Cat. No. 2672