L-732,138   

GtoPdb Ligand ID: 9461

Synonyms: L-732138 | L732138
Compound class: Synthetic organic
Comment: L-732,138 is a competitive and selective NK1 receptor antagonist [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 71.19
Molecular weight 472.12
XLogP 5.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)NC(C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1c[nH]c2c1cccc2
Isomeric SMILES CC(=O)N[C@H](C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
InChI Key BYYQYXVAWXAYQC-IBGZPJMESA-N
Classification
Compound class Synthetic organic
IUPAC Name
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Synonyms
L-732138 | L732138
Database Links
BindingDB Ligand 21016
ChEMBL Ligand CHEMBL22870
GtoPdb PubChem SID 329968401
PubChem CID 132837
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