[3H]saredutant   Click here for help

GtoPdb Ligand ID: 3481

Synonyms: [3H]-SR49868 | [3H]SR48,968 | [3H]SR48968
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 52.65
Molecular weight 551.21
XLogP 6.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NC1(CCN(CC1)CCC(c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
Isomeric SMILES CC(=O)NC1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
InChI Key PGKXDIMONUAMFR-AREMUKBSSA-N
References
1. Grisshammer R, Little J, Aharony D. (1994)
Expression of rat NK-2 (neurokinin A) receptor in E. coli.
Recept. Channels, 2 (4): 295-302. [PMID:7719707]