L760735   Click here for help

GtoPdb Ligand ID: 10349

PDB Ligand
Compound class: Synthetic organic
Comment: High affinity NK1 antagonist
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 66.51
Molecular weight 575.21
XLogP 6.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(Cc1n[nH]nc1CN1CCOC(C1c1ccc(cc1)F)OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
Isomeric SMILES CN(Cc1n[nH]nc1CN1CCO[C@@H]([C@@H]1c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
InChI InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1
InChI Key USRYEHHMJIRICK-ZNZBMKLDSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
1-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
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CAS Registry No. 188923-01-5
GtoPdb PubChem SID 381745030
PubChem CID 9809077
RCSB PDB Ligand L76
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