Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01163)
Name
Insulin degludec
Synonyms    Click to Show/Hide the Synonyms of This API
Insulin degludec; UNII-54Q18076QB; 54Q18076QB; Degludec; Tresiba; Insulin degludec [USAN:INN]; NN 1250; NN1250; B29N(epsilon)-omega-carboxypentadecanoyl-gamma-L-glutamyl desB30 human insulin; 844439-96-9; (1A-21A),(1B-29B)-Insulin (human), 29B-(N6-(N-(15-carboxy-1-oxopentadecyl)-L-gamma- glutamyl)-L-lysine)-
Clinical Status
Approved
PubChem CID
118984462
Formula
C274H411N65O81S6
Canonical SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN
InChI
1S/C274H411N65O81S6/c1-28-146(23)223(331-210(357)119-275)268(412)335-222(145(21)22)264(408)305-172(89-97-218(369)370)234(378)300-169(84-92-204(279)351)238(382)326-198-131-424-425-132-199-259(403)323-193(126-341)256(400)312-177(103-138(7)8)241(385)313-183(110-154-66-74-160(345)75-67-154)244(388)301-167(82-90-202(277)349)235(379)308-176(102-137(5)6)239(383)303-171(88-96-217(367)368)237(381)320-189(116-205(280)352)251(395)316-185(112-156-70-78-162(347)79-71-156)247(391)327-197(258(402)322-191(273(419)420)118-207(282)354)130-423-422-129-196(231(375)290-122-211(358)295-166(86-94-215(363)364)233(377)299-165(62-53-99-288-274(283)284)229(373)289-123-212(359)297-181(108-152-57-45-41-46-58-152)243(387)315-182(109-153-59-47-42-48-60-153)246(390)317-186(113-157-72-80-163(348)81-73-157)254(398)338-226(150(27)344)270(414)339-100-54-63-201(339)262(406)306-173(271(415)416)61-51-52-98-287-208(355)93-85-174(272(417)418)296-209(356)64-49-38-36-34-32-30-31-33-35-37-39-50-65-214(361)362)329-266(410)221(144(19)20)334-252(396)179(105-140(11)12)310-245(389)184(111-155-68-76-161(346)77-69-155)314-240(384)175(101-136(3)4)307-227(371)148(25)294-232(376)170(87-95-216(365)366)304-263(407)220(143(17)18)333-253(397)180(106-141(13)14)311-249(393)188(115-159-121-286-135-293-159)319-255(399)192(125-340)298-213(360)124-291-230(374)195(128-421-426-133-200(328-260(198)404)261(405)337-225(149(26)343)269(413)324-194(127-342)257(401)336-224(147(24)29-2)267(411)330-199)325-242(386)178(104-139(9)10)309-248(392)187(114-158-120-285-134-292-158)318-236(380)168(83-91-203(278)350)302-250(394)190(117-206(281)353)321-265(409)219(142(15)16)332-228(372)164(276)107-151-55-43-40-44-56-151/h40-48,55-60,66-81,120-121,134-150,164-201,219-226,340-348H,28-39,49-54,61-65,82-119,122-133,275-276H2,1-27H3,(H2,277,349)(H2,278,350)(H2,279,351)(H2,280,352)(H2,281,353)(H2,282,354)(H,285,292)(H,286,293)(H,287,355)(H,289,373)(H,290,375)(H,291,374)(H,294,376)(H,295,358)(H,296,356)(H,297,359)(H,298,360)(H,299,377)(H,300,378)(H,301,388)(H,302,394)(H,303,383)(H,304,407)(H,305,408)(H,306,406)(H,307,371)(H,308,379)(H,309,392)(H,310,389)(H,311,393)(H,312,400)(H,313,385)(H,314,384)(H,315,387)(H,316,395)(H,317,390)(H,318,380)(H,319,399)(H,320,381)(H,321,409)(H,322,402)(H,323,403)(H,324,413)(H,325,386)(H,326,382)(H,327,391)(H,328,404)(H,329,410)(H,330,411)(H,331,357)(H,332,372)(H,333,397)(H,334,396)(H,335,412)(H,336,401)(H,337,405)(H,338,398)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,415,416)(H,417,418)(H,419,420)(H4,283,284,288)/t146-,147-,148-,149+,150+,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,219-,220-,221-,222-,223-,224-,225-,226-/m0/s1
InChIKey
FYZPCMFQCNBYCY-WIWKJPBBSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=118984462"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 6104 Topological Polar Surface Area 2510
XlogP -4.9 Complexity 15300
Heavy Atom Count 426 Rotatable Bond Count 197
Hydrogen Bond Donor Count 79 Hydrogen Bond Acceptor Count 92
Full List of Drug Formulations (DFMs) Containing This API
          Insulin Degludec 300 units/3ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Glycerol; Metacresol; Phenol; Water For Injection; Zinc
                   Dosage Form Solution
                   Company Novo
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Phenol DIG Info Carbonic anhydrase III (Ki = 2700 nM) [1]
Metacresol DIG Info Carcinoma MDA-MB-231 cells (IC50 = 27000 nM) [2]
          Insulin Degludec 600 units/3ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Glycerol; Metacresol; Phenol; Water For Injection; Zinc
                   Dosage Form Solution
                   Company Novo
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Phenol DIG Info Carbonic anhydrase III (Ki = 2700 nM) [1]
Metacresol DIG Info Carcinoma MDA-MB-231 cells (IC50 = 27000 nM) [2]
          Insulin Degludec 1000 units/10ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Glycerol; Metacresol; Phenol; Water For Injection; Zinc
                   Dosage Form Solution
                   Company Novo
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Phenol DIG Info Carbonic anhydrase III (Ki = 2700 nM) [1]
Metacresol DIG Info Carcinoma MDA-MB-231 cells (IC50 = 27000 nM) [2]
References
1 Synthesis of C-cinnamoyl glycosides and their inhibitory activity against mammalian carbonic anhydrases. Bioorg Med Chem. 2013 Mar 15; 21(6):1489-94.
2 Isolation and Characterization of Anaephenes A-C, Alkylphenols from a Filamentous Cyanobacterium ( Hormoscilla sp., Oscillatoriales). J Nat Prod. 2018 Dec 28; 81(12):2716-2721.

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