Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0ZK2L)
DIG Name	Cyanocobalamin
Synonyms	Click to Show/Hide the Synonyms of This DIG vitamin B12; cyanocobalamin; 68-19-9; Vitamin B12 (charged); Cyanocob(III)alamin; Vitamin B12 complex; Cyanocobalamine; MFCD00151092; DSSTox_CID_24346; DSSTox_RID_80159; DSSTox_GSID_44346; C63H88CoN14O14P; CAS-68-19-9; NCGC00016302-01; Prestwick_564; Vitamin B12 NOS; DTXSID7044346; HMS1569G08; HMS2096G08; HMS3713G08; Tox21_110358; Tox21_113664; AKOS015894306; CCG-220433; DB00115; NCGC00249888-01; H486; V0344; Q55167869; Cobinamide,dihydrogenphosphate(ester),inner salt,3'-ester with(5,6-Dimethyl-1-a-d-ribofuranosyl-1H-benzimidazole-kn3),ion(1+)(9ci)
DIG Function	Complexing agent; Solubilizing agent
PubChem CID	5311498
Formula	C63H88CoN14O14P
Canonical SMILES	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\\C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
InChI	1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey	FDJOLVPMNUYSCM-WZHZPDAFSA-L
	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=5311498"></iframe>
Structure	3D MOL is not available		2D MOL
Physicochemical Properties	Molecular Weight	1355.4	Topological Polar Surface Area	476
	XlogP	N.A.	Complexity	3220
	Heavy Atom Count	93	Rotatable Bond Count	26
	Hydrogen Bond Donor Count	9	Hydrogen Bond Acceptor Count	21

Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
Transferase (TFase)
DBT Name: Poly[ADP-ribose] synthase 1 (PARP1)		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	IC50 = 100 nM (estimated based on the structural similarity with CHEMBL473036 )		[1]
Structural Similarity	Tanimoto coefficient = 0.790322581
Tested Species	Homo sapiens (Human)
UniProt ID	PARP1_HUMAN

References
1	Design, synthesis, and cytoprotective effect of 2-aminothiazole analogues as potent poly(ADP-ribose) polymerase-1 inhibitors. J. Med. Chem. 2009; 52:718-725.

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