7D6

(S)-orteronel

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

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1 entries where 7D6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	16

2D diagram of 7D6

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Chemical Component Summary
Name	(S)-orteronel
Synonyms	6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-methyl-6-[(7~{S})-7-oxidanyl-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]naphthalene-2-carboxamide
Formula	C₁₈ H₁₇ N₃ O₂
Molecular Weight	307.346
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1c(ccc(C(NC)=O)c1)cc(c2)C4(CCn3c4cnc3)O
SMILES	CACTVS	3.385	CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34
SMILES	OpenEye OEToolkits	2.0.4	CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O
Canonical SMILES	CACTVS	3.385	CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34
Canonical SMILES	OpenEye OEToolkits	2.0.4	CNC(=O)c1ccc2cc(ccc2c1)[C@]3(CCn4c3cnc4)O
InChI	InChI	1.03	InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
InChIKey	InChI	1.03	OZPFIJIOIVJZMN-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank ID	DB12066
Name	Orteronel
Groups	investigational
Description	Orteronel has been investigated for the treatment of Prostate Cancer.
Synonyms	Orteronel
CAS number	566939-85-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1921976
PubChem	9796590
ChEMBL	CHEMBL1921976

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