Details of the Drug

General Information of Drug (ID: DM1BXMY)

Drug Name

LY2605541

Synonyms

UNII-6Y83I5F10I; Insulin peglispro [USAN:INN]; INSULIN PEGLISPRO; LY2605541; 6Y83I5F10I; 1200440-65-8; LY 2605541; Polyethylene glycol 20,000 pegylated insulin lispro:(28B-(6-N-((omega-methoxypoly(oxyethylene))carbonyl)-L-lysine),29B-L-proline)human insulin; Poly(oxy-1,2-ethanediyl), alpha-hydro-omega-methoxy-, 28B-ester with 28B-(N6-carboxy-L- lysine)-29B-L-prolineinsulin (human)

Indication

Disease Entry	ICD 11	Status	REF
Type-1/2 diabetes	5A10-5A11	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

5892

Logarithm of the Partition Coefficient (xlogp)

-7.6

Rotatable Bond Count (rotbonds)

117

Hydrogen Bond Donor Count (hbonddonor)

77

Hydrogen Bond Acceptor Count (hbondacc)

89

Chemical Identifiers

Formula: C261H387N65O79S6
IUPAC Name: (4S)-4-[[2-[[(aS,1R,3aS,6R,6aS,9S,12S,13aR,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S,45R,50R,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,88S,91S,94S,97S)-13a-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6a,39,97-tris(2-amino-2-oxoethyl)-30,94-bis(3-amino-3-oxopropyl)-3a-benzyl-15-[(2S)-butan-2-yl]-36,68-bis(2-carboxyethyl)-9-[(1R)-1-hydroxyethyl]-12,21,80-tris(hydroxymethyl)-27,42,59-tris[(4-hydroxyphenyl)methyl]-77,91-bis(1H-imidazol-5-ylmethyl)-65-methyl-24,33,56,62,74,88-hexakis(2-methylpropyl)-2a,5a,7,8a,10,13,14a,16,19,22,25,28,31,34,37,40,43,52,55,58,61,64,67,70,73,76,79,82,85,87,90,93,96,99-tetratriacontaoxo-a,53,71-tri(propan-2-yl)-3,4,10a,11a,47,48-hexathia-1a,4a,7a,8,11,14,15a,17,20,23,26,29,32,35,38,41,44,51,54,57,60,63,66,69,72,75,78,81,84,86,89,92,95,98-tetratriacontazatricyclo[43.40.23.76,18]pentadecahectane-50-carbonyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H]3C(=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](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)N3)CC(C)C)CC4=CN=CN4)CCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5)CC(=O)N)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)CC6=CC=C(C=C6)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC7=CC=C(C=C7)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](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)OCCOC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)O)C(C)C)CC(C)C)CC2=CC=C(C=C2)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)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: InChI=1S/C261H387N65O79S6/c1-30-134(23)208(317-196(343)107-262)255(397)321-207(133(21)22)251(393)290-160(76-83-203(353)354)219(361)285-157(72-79-192(265)339)223(365)312-186-119-409-410-120-187-246(388)309-181(114-328)243(385)297-164(91-126(7)8)226(368)298-170(98-143-54-62-149(333)63-55-143)229(371)286-155(70-77-190(263)337)220(362)293-163(90-125(5)6)224(366)288-159(75-82-202(351)352)222(364)306-177(104-193(266)340)236(378)301-172(100-145-58-66-151(335)67-59-145)232(374)313-185-118-408-407-117-184(216(358)276-110-197(344)281-154(73-80-200(347)348)218(360)284-153(52-43-85-273-260(269)270)214(356)275-111-198(345)282-168(95-140-45-35-32-36-46-140)228(370)300-169(96-141-47-37-33-38-48-141)231(373)302-174(101-146-60-68-152(336)69-61-146)241(383)323-210(137(26)330)256(398)291-161(51-41-42-84-274-261(403)405-88-87-404-29)258(400)326-86-44-53-189(326)249(391)325-212(139(28)332)259(401)402)315-253(395)206(132(19)20)319-238(380)166(93-128(11)12)295-230(372)171(99-144-56-64-150(334)65-57-144)299-225(367)162(89-124(3)4)292-213(355)136(25)280-217(359)158(74-81-201(349)350)289-250(392)204(130(15)16)318-239(381)167(94-129(13)14)296-234(376)176(103-148-109-272-123-279-148)305-242(384)180(113-327)283-199(346)112-277-215(357)183(116-406-411-121-188(314-247(186)389)248(390)324-211(138(27)331)257(399)310-182(115-329)244(386)322-209(135(24)31-2)254(396)316-187)311-227(369)165(92-127(9)10)294-233(375)175(102-147-108-271-122-278-147)304-221(363)156(71-78-191(264)338)287-235(377)179(106-195(268)342)308-252(394)205(131(17)18)320-240(382)173(97-142-49-39-34-40-50-142)303-237(379)178(105-194(267)341)307-245(185)387/h32-40,45-50,54-69,108-109,122-139,153-189,204-212,327-336H,30-31,41-44,51-53,70-107,110-121,262H2,1-29H3,(H2,263,337)(H2,264,338)(H2,265,339)(H2,266,340)(H2,267,341)(H2,268,342)(H,271,278)(H,272,279)(H,274,403)(H,275,356)(H,276,358)(H,277,357)(H,280,359)(H,281,344)(H,282,345)(H,283,346)(H,284,360)(H,285,361)(H,286,371)(H,287,377)(H,288,366)(H,289,392)(H,290,393)(H,291,398)(H,292,355)(H,293,362)(H,294,375)(H,295,372)(H,296,376)(H,297,385)(H,298,368)(H,299,367)(H,300,370)(H,301,378)(H,302,373)(H,303,379)(H,304,363)(H,305,384)(H,306,364)(H,307,387)(H,308,394)(H,309,388)(H,310,399)(H,311,369)(H,312,365)(H,313,374)(H,314,389)(H,315,395)(H,316,396)(H,317,343)(H,318,381)(H,319,380)(H,320,382)(H,321,397)(H,322,386)(H,323,383)(H,324,390)(H,325,391)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,401,402)(H4,269,270,273)/t134-,135-,136-,137+,138+,139+,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,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-,204-,205-,206-,207-,208-,209-,210-,211-,212-/m0/s1
InChIKey: UFIPGFMPJACHTH-HXDLXPBZSA-N

Cross-matching ID

PubChem CID: 71301236
UNII: 6Y83I5F10I
DrugBank ID: DB11567
TTD ID: D0L6NW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Insulin (INS)	TTZOPHG	INS_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Type-1/2 diabetes

ICD Disease Classification

5A10-5A11

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Insulin (INS)	DTT	INS	6.70E-01	-0.12	-0.46

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01792284) A Study of LY2605541 in Participants With Type 1 Diabetes Mellitus. U.S. National Institutes of Health.
2	LY2605541--a preferential hepato-specific insulin analogue. Diabetes. 2014 Feb;63(2):390-2.