LKP

trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol

Created:	2019-02-27
Last modified:	2021-03-01

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1 entries where LKP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	11

2D diagram of LKP

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Chemical Component Summary
Name	trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
Synonyms	Navoximod
Systematic Name (OpenEye OEToolkits)	4-[(1~{R})-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]-1-oxidanyl-ethyl]cyclohexan-1-ol
Formula	C₁₈ H₂₁ F N₂ O₂
Molecular Weight	316.37
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
SMILES	CACTVS	3.385	O[CH]1CC[CH](CC1)[CH](O)C[CH]2n3cncc3c4cccc(F)c24
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O
Canonical SMILES	CACTVS	3.385	O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCC(CC4)O)O
InChI	InChI	1.03	InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
InChIKey	InChI	1.03	YGACXVRLDHEXKY-WXRXAMBDSA-N

Drug Info: DrugBank

DrugBank ID	DB15439
Name	Navoximod
Groups	investigational
Description	Navoximod is under investigation in clinical trial NCT02048709 (Indoleamine 2,3-Dioxygenase (IDO) Inhibitor in Advanced Solid Tumors).
Synonyms	Navoximod
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	1402837-78-8

Related Resource References

Resource Name	Reference
CCDC/CSD	VOJXOK

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.