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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand L760735
Other databases
CAS Registry No. 188923-01-5
GtoPdb PubChem SID 381745030
PubChem CID 9809077
RCSB PDB Ligand L76
Search Google for chemical match using the InChIKey USRYEHHMJIRICK-ZNZBMKLDSA-N
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