6D8

VT-464

Created:	2016-03-16
Last modified:	2021-03-13

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1 entries where 6D8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	16

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Chemical Component Summary
Name	VT-464
Synonyms	(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol
Systematic Name (OpenEye OEToolkits)	(1~{S})-1-[6,7-bis[bis(fluoranyl)methoxy]naphthalen-2-yl]-2-methyl-1-(1~{H}-1,2,3-triazol-4-yl)propan-1-ol
Formula	C₁₈ H₁₇ F₄ N₃ O₃
Molecular Weight	399.339
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F
SMILES	CACTVS	3.385	CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
SMILES	OpenEye OEToolkits	2.0.4	CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
Canonical SMILES	CACTVS	3.385	CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
InChI	InChI	1.03	InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	ZBRAJOQFSNYJMF-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB12275
Name	Seviteronel
Groups	investigational
Description	Seviteronel has been used in trials studying the treatment of CRPC, Prostate Cancer, and Castration-resistant Prostate Cancer.
Synonyms	Seviteronel
Categories	Antineoplastic Agents Cytochrome P-450 Enzyme Inhibitors Enzyme Inhibitors
CAS number	1610537-15-9

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Steroid 17-alpha-hydroxylase/17,20 lyase	MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMH...	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