SUV

[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone

Created:	2014-10-27
Last modified:	2020-06-05

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	21

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Chemical Component Summary
Name	[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
Synonyms	suvorexant
Systematic Name (OpenEye OEToolkits)	[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone
Formula	C₂₃ H₂₃ Cl N₆ O₂
Molecular Weight	450.921
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5
SMILES	CACTVS	3.385	C[CH]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)Cl)n5nccn5
Canonical SMILES	CACTVS	3.385	C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H]2C)c3nc4cc(ccc4o3)Cl)n5nccn5
InChI	InChI	1.03	InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
InChIKey	InChI	1.03	JYTNQNCOQXFQPK-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank ID	DB09034
Name	Suvorexant
Groups	approved investigational
Description	Suvorexant is a selective dual antagonist of orexin receptors OX1R and OX2R that promotes sleep by reducing wakefulness and arousal. It has been approved for the treatment of insomnia.
Synonyms	Suvorexant
Brand Names	Belsomra
Indication	Suvorexant is indicated for the treatment of insomnia characterized by difficulties with sleep onset and/or sleep maintenance.
Categories	Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates (strength unknown) Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Hypnotics and Sedatives Miscellaneous Anxiolytics Sedatives and Hypnotics Nervous System Neurotransmitter Agents Orexin Receptor Antagonists P-glycoprotein inhibitors Psycholeptics Sleep Aids, Pharmaceutical
ATC-Code	N05CM19
CAS number	1030377-33-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Orexin receptor type 1	MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLI...	unknown	antagonist
Orexin receptor type 2	MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHP...	unknown	antagonist
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown

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