Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0VD9B)
DIG Name	Alfadex
Synonyms	Click to Show/Hide the Synonyms of This DIG alpha-CYCLODEXTRIN; Alfadex; Cyclohexapentylose; Cyclomaltohexaose; 10016-20-3; alpha-Dextrin; Cyclomaltohexose; alpha-Cycloamylose; a-cyclodextrin; Cyclohexaamylose; alpha cyclodextrin; UNII-Z1LH97KTRM; .alpha.-Cyclodextrin; Z1LH97KTRM; Alpha-Cyclodextrin (Cyclohexa-Amylose); Cyclohexaamylose carbonate; CHEBI:40585; NCGC00090767-02; DSSTox_CID_10698; DSSTox_RID_78856; DSSTox_GSID_30698; Dextrin, alpha-cyclo; Alfadexum; Alfadexum [INN-Latin]; alpha-Schardinger dextrin; MFCD00078207; ACX; CAS-10016-20-3; EINECS 233-007-4; Alfadex [INN:BAN:NF]; NSC 269470; 2zym; 3zst; 4fem; NSC-269470; isoquinoliniumchloride; C36H60O30; Alfadex (INN/NF); 3ck7; EC 233-007-4; SCHEMBL24981; alpha-Cyclodextrin, >=98%; MLS001074882; CHEMBL1230813; DTXSID7030698; hexakis(hydroxymethyl)[?]dodecol; HMS2232K21; HY-B1513; Tox21_111015; Tox21_201252; Tox21_300302; 6139AH; AKOS015900446; ZINC242498445; DB01909; NCGC00090767-01; NCGC00090767-03; NCGC00090767-04; NCGC00253988-01; NCGC00258804-01; AS-10392; BP-31069; SMR000568406; CS-0013302; alpha-Cyclodextrin, purum, >=98.0% (HPLC); C-9100; D08846; Q27104460; Alfadex, European Pharmacopoeia (EP) Reference Standard; UNII-7E6SK9QDT8 component HFHDHCJBZVLPGP-RWMJIURBSA-N; Alpha Cyclodextrin, United States Pharmacopeia (USP) Reference Standard; alpha-Cyclodextrin, powder, BioReagent, suitable for cell culture, >=98%; alpha-Cyclodextrin, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (HPLC); alpha-Cyclodextrin, FG, produced by Wacker Chemie AG, Burghausen, Germany, Food, >=98% (on dry substance); alpha-Cyclodextrin, Produced by Wacker Chemie AG, Burghausen, Germany, Life Science, 98.0-101.0% cyclodextrin basis (HPLC); anti-configured tubular 2-((2-ethoxy-13,113,513-tris(2-ethoxy-2-oxoethoxy)-8-hydroxy-116H,516H-3,7-diaza-1(4,12)-8,16-methanodinaphtho[2,1-d:1',2'-g][1,3]dioxocina-5(4,12)-dinaphtho[2,1-d:1',2'-g][1,3]dioxocinacyclooctaphane-2,7-dien-53-yl)oxy)acetic acid
DIG Function	Other agent
PubChem CID	444913
Formula	C36H60O30
Canonical SMILES	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O
InChI	1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKey	HFHDHCJBZVLPGP-RWMJIURBSA-N
	Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure	<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=444913"></iframe>
Structure	3D MOL is not available		2D MOL
Physicochemical Properties	Molecular Weight	972.8	Topological Polar Surface Area	475
	XlogP	-12.9	Complexity	1250
	Heavy Atom Count	66	Rotatable Bond Count	6
	Hydrogen Bond Donor Count	18	Hydrogen Bond Acceptor Count	30

Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
Potential-driven transporter (PDT)
DBT Name: Norepinephrine transporter (NET)		Click to Show/Hide
Detailed Information	DBT Info click to show the detail info of this DBT
Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
Biological Activity	Ki = 1260 nM (estimated based on the structural similarity with CHEMBL1629810 )		[1]
Structural Similarity	Tanimoto coefficient = 0.983606557
Tested Species	Homo sapiens (Human)
UniProt ID	SC6A2_HUMAN

References
1	DrugMatrix in vitro pharmacology data.

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