(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-20-((1H-indol-3-yl)methyl)-38-((3S,9S,12S)-1-((S)-1-((2R,8S,14S,17S,20S,23R,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S)-38-((1H-indol-3-yl)methyl)-53-amino-32-(3-amino-3-oxopropyl)-20,26,41,44,47-pentakis(2-carboxyethyl)-8-(3-guanidinopropyl)-54-hydroxy-14-(4-hydroxybenzyl)-50-isobutyl-17,29-diisopropyl-2,23-bis(mercaptomethyl)-35-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-heptadecaazatetrapentacontane)pyrrolidin-2-yl)-3,9-bis(hydroxymethyl)-12-isobutyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-8-(3-amino-3-oxopropyl)-17,29-dibenzyl-14,35-bis(2-carboxyethyl)-23-(carboxymethyl)-11-(3-guanidinopropyl)-26-(4-hydroxybenzyl)-32-(hydroxymethyl)-5-isobutyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontane-1,40-dioic acid

ID: ALA4226003

Chembl Id: CHEMBL4226003

PubChem CID: 16142423

Max Phase: Preclinical

Molecular Formula: C185H262N46O63S2

Molecular Weight: 4202.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C185H262N46O63S2/c1-88(2)65-118(155(266)200-81-149(261)262)216-162(273)109(44-53-135(187)238)207-158(269)108(34-23-63-194-185(191)192)206-159(270)112(47-56-141(245)246)211-171(282)122(68-94-25-14-12-15-26-94)219-174(285)126(73-99-77-196-106-32-21-19-30-103(99)106)222-176(287)128(75-148(259)260)224-173(284)124(71-97-38-42-101(237)43-39-97)218-172(283)123(69-95-27-16-13-17-28-95)220-178(289)131(85-235)226-164(275)115(50-59-144(251)252)212-175(286)127(74-147(257)258)223-170(281)120(67-90(5)6)217-177(288)130(84-234)203-138(241)79-199-157(268)129(83-233)227-180(291)134-35-24-64-231(134)183(294)133(87-296)204-139(242)80-197-154(265)107(33-22-62-193-184(189)190)202-137(240)78-198-156(267)121(70-96-36-40-100(236)41-37-96)225-182(293)151(92(9)10)230-167(278)117(52-61-146(255)256)213-179(290)132(86-295)228-165(276)116(51-60-145(253)254)214-181(292)150(91(7)8)229-166(277)110(45-54-136(188)239)205-152(263)93(11)201-168(279)125(72-98-76-195-105-31-20-18-29-102(98)105)221-163(274)114(49-58-143(249)250)209-160(271)111(46-55-140(243)244)208-161(272)113(48-57-142(247)248)210-169(280)119(66-89(3)4)215-153(264)104(186)82-232/h12-21,25-32,36-43,76-77,88-93,104,107-134,150-151,195-196,232-237,295-296H,22-24,33-35,44-75,78-87,186H2,1-11H3,(H2,187,238)(H2,188,239)(H,197,265)(H,198,267)(H,199,268)(H,200,266)(H,201,279)(H,202,240)(H,203,241)(H,204,242)(H,205,263)(H,206,270)(H,207,269)(H,208,272)(H,209,271)(H,210,280)(H,211,282)(H,212,286)(H,213,290)(H,214,292)(H,215,264)(H,216,273)(H,217,288)(H,218,283)(H,219,285)(H,220,289)(H,221,274)(H,222,287)(H,223,281)(H,224,284)(H,225,293)(H,226,275)(H,227,291)(H,228,276)(H,229,277)(H,230,278)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H4,189,190,193)(H4,191,192,194)/t93-,104-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,150-,151-/m0/s1

Standard InChI Key:  OMGDMNVFPAYUDF-STAOOVHMSA-N

Alternative Forms

1. Parent:

   

   ALA4226003

   H-Ser-Leu-Glu-Glu-Glu-Trp-Ala-Gln-Val-Glu-Cys-Glu-Val-Tyr-Gly-Arg-Gly-Cys-Pro-Ser-Gly-Ser-Leu-Asp-Glu-Ser-Phe-Tyr-Asp-Trp-Phe-Glu-Arg-Gln-Leu-Gly-OH

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: 4202.52

Molecular Weight (Monoisotopic): 4199.8153

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Hossain MA, Bathgate RAD..  (2018)  Challenges in the design of insulin and relaxin/insulin-like peptide mimetics.,  26  (10): [PMID:28988628] [10.1016/j.bmc.2017.09.030]

Source

Source(1):

• Scientific Literature