8W8

2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide

Created:	2017-03-16
Last modified:	2017-10-04

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1 entries where 8W8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	22

2D diagram of 8W8

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Chemical Component Summary
Name	2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
Systematic Name (OpenEye OEToolkits)	2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
Formula	C₂₅ H₂₁ F₄ N₃ O₃
Molecular Weight	487.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CC(C(c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1cccc(c1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]([C@@H](c1cccc(c1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
InChIKey	InChI	1.03	FCNQMDSJHADDFT-WNSKOXEYSA-N

Drug Info: DrugBank

DrugBank ID	DB12280 ?
Name	AZD-5423
Groups	investigational
Description	AZD5423 has been used in trials studying the basic science and treatment of Asthma, Bioavailability and AUC, and Chronic Obstructive Pulmonary Disease (COPD).
Synonyms	AZD-5423
Categories	Acetates Acids, Acyclic Amides Anti-Asthmatic Agents Heterocyclic Compounds, Fused-Ring Pyrazoles
CAS number	1034148-04-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4072756
PubChem	24825740
ChEMBL	CHEMBL4072756

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.