talnetant   Click here for help

GtoPdb Ligand ID: 2132

Synonyms: SB 223412 | SB-223,412 | SB-223412 | SB223412
Compound class: Synthetic organic
Comment: Talnetant (SB-223412) is an orally active, selective neurokinin-3 (NK3) receptor antagonist that was developed as a potential anti-schizophrenia drug [2-4,6,8].
There is some ambiguity in the stereochemical representation of talnetant as shown on other databases. The structure shown above is the same as the INN-assigned structure and shows the (S)-isomer of the compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 62.22
Molecular weight 382.17
XLogP 6.61
No. Lipinski's rules broken 1
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Canonical SMILES CCC(c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1
Isomeric SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/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
7872 talnetant
Synonyms Click here for help
SB 223412 | SB-223,412 | SB-223412 | SB223412
Database Links Click here for help
Specialist databases
GPCRdb Ligand talnetant
Other databases
BindingDB Ligand 50051293
CAS Registry No. 174636-32-9 (source: Scifinder)
ChEMBL Ligand CHEMBL10188
GtoPdb PubChem SID 135650992
PubChem CID 5311424
Search Google for chemical match using the InChIKey BIAVGWDGIJKWRM-FQEVSTJZSA-N
Search Google for chemicals with the same backbone BIAVGWDGIJKWRM
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UniChem Compound Search for chemical match using the InChIKey BIAVGWDGIJKWRM-FQEVSTJZSA-N
UniChem Connectivity Search for chemical match using the InChIKey BIAVGWDGIJKWRM-FQEVSTJZSA-N
Wikipedia Talnetant

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SB 223412 (links to external site)
Cat. No. 4672