(4S)-4-[[2-[[(1S,4S,7S,10S,13S,16S,19S,22S,25S,28R,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,69S,74R,77S,80S,83S,91R)-91-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-69-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-28-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-22-(2-amino-2-oxo-ethyl)-13-(3-amino-3-oxo-propyl)-19,51-bis(2-carboxyethyl)-77-[(1R)-1-hydroxyethyl]-4,63,80-tris(hydroxymethyl)-10,25,42-tris[(4-hydroxyphenyl)methyl]-60-(1H-imidazol-5-ylmethyl)-7,16,39,45,57-pentaisobutyl-36,54-diisopropyl-48-methyl-83-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,35,38,41,44,47,50,53,56,59,62,65,68,75,78,81,84,92-hexacosaoxo-30,31,71,72,87,89-hexathia-3,6,9,12,15,18,21,24,27,34,37,40,43,46,49,52,55,58,61,64,67,76,79,82,85,93-hexacosazabicyclo[72.11.8]trinonacontane-33-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid

ID: ALA4457859

PubChem CID: 155525418

Max Phase: Preclinical

Molecular Formula: C258H385N65O77S6

Molecular Weight: 5821.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCSC[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](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](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)NC1=O)C(C)C

Standard InChI:  InChI=1S/C258H385N65O77S6/c1-29-132(23)206(314-194(340)104-260)253(394)318-205(131(21)22)249(390)289-160(75-82-201(350)351)218(359)283-157(71-78-190(264)336)222(363)308-181-113-401-121-402-114-182-243(384)306-179(111-325)241(382)295-163(88-124(7)8)226(367)296-169(95-141-53-61-147(330)62-54-141)229(370)284-155(69-76-188(262)334)219(360)291-162(87-123(5)6)224(365)286-159(74-81-200(348)349)221(362)303-175(101-191(265)337)236(377)299-171(97-143-57-65-149(332)66-58-143)232(373)310-185(245(386)305-177(256(397)398)103-193(267)339)117-405-404-116-184(215(356)274-107-195(341)279-154(72-79-198(344)345)217(358)282-152(51-42-84-272-258(268)269)213(354)273-108-196(342)280-167(93-139-46-36-32-37-47-139)228(369)298-168(94-140-48-38-33-39-49-140)231(372)300-172(98-144-59-67-150(333)68-60-144)239(380)321-209(136(27)328)255(396)323-85-43-52-187(323)247(388)287-153(50-40-41-83-259)223(364)322-210(137(28)329)257(399)400)313-251(392)204(130(19)20)317-237(378)165(90-126(11)12)293-230(371)170(96-142-55-63-148(331)64-56-142)297-225(366)161(86-122(3)4)290-211(352)134(25)278-216(357)158(73-80-199(346)347)288-248(389)203(129(17)18)316-238(379)166(91-127(13)14)294-234(375)174(100-146-106-271-120-277-146)302-240(381)178(110-324)281-197(343)109-275-214(355)183(115-403-406-118-186(311-244(181)385)246(387)320-208(135(26)327)254(395)307-180(112-326)242(383)319-207(133(24)30-2)252(393)312-182)309-227(368)164(89-125(9)10)292-233(374)173(99-145-105-270-119-276-145)301-220(361)156(70-77-189(263)335)285-235(376)176(102-192(266)338)304-250(391)202(128(15)16)315-212(353)151(261)92-138-44-34-31-35-45-138/h31-39,44-49,53-68,105-106,119-120,122-137,151-187,202-210,324-333H,29-30,40-43,50-52,69-104,107-118,121,259-261H2,1-28H3,(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,337)(H2,266,338)(H2,267,339)(H,270,276)(H,271,277)(H,273,354)(H,274,356)(H,275,355)(H,278,357)(H,279,341)(H,280,342)(H,281,343)(H,282,358)(H,283,359)(H,284,370)(H,285,376)(H,286,365)(H,287,388)(H,288,389)(H,289,390)(H,290,352)(H,291,360)(H,292,374)(H,293,371)(H,294,375)(H,295,382)(H,296,367)(H,297,366)(H,298,369)(H,299,377)(H,300,372)(H,301,361)(H,302,381)(H,303,362)(H,304,391)(H,305,386)(H,306,384)(H,307,395)(H,308,363)(H,309,368)(H,310,373)(H,311,385)(H,312,393)(H,313,392)(H,314,340)(H,315,353)(H,316,379)(H,317,378)(H,318,394)(H,319,383)(H,320,387)(H,321,380)(H,322,364)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,397,398)(H,399,400)(H4,268,269,272)/t132-,133-,134-,135+,136+,137+,151-,152-,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-,202-,203-,204-,205-,206-,207-,208-,209-,210-/m0/s1

Standard InChI Key:  GFEQASSHJZIXEB-HRLCVQIVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4457859

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 5821.70

Molecular Weight (Monoisotopic): 5817.6533

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zheng N, Karra P, VandenBerg MA, Kim JH, Webber MJ, Holland WL, Chou DH..  (2019)  Synthesis and Characterization of an A6-A11 Methylene Thioacetal Human Insulin Analogue with Enhanced Stability.,  62  (24): [PMID:31804076] [10.1021/acs.jmedchem.9b01589]

Source

Source(1):

• Scientific Literature