A3V

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

Created:	2014-11-12
Last modified:	2015-04-15

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3 entries where A3V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

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Chemical Component Summary
Name	(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Systematic Name (OpenEye OEToolkits)	(1R)-3-azanyl-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Formula	C₁₆ H₂₅ N O₂
Molecular Weight	263.375
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
SMILES	CACTVS	3.385	NCC[CH](O)c1cccc(OCC2CCCCC2)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
Canonical SMILES	CACTVS	3.385	NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O
InChI	InChI	1.03	InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
InChIKey	InChI	1.03	WJIGGYYSZBWCGC-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank ID	DB12608
Name	Emixustat
Groups	investigational
Description	Emixustat has been used in trials studying the treatment of Geographic Atrophy, Age-Related Macular Degeneration, and Dry Age-related Macular Degeneration.
Synonyms	Emixustat
Categories	Alcohols Amines Amino Alcohols Benzene Derivatives Ethers Phenols Propanols
CAS number	1141777-14-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Retinoid isomerohydrolase	MSIQVEHPAGGYKKLFETVEELSSPLTAHVTGRIPLWLTGSLLRCGPGLF...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682