(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((2S)-2-((2S)-1-((6S,9S,12S)-1-((2S)-1-((2S)-4-amino-2-((2S)-2-((2S)-1-((2S)-6-amino-2-(2-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-3,3-dimethylbutanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-carboxypropanamido)-4-oxobutanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-12-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxamido)propanamido)-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-18,27-di-sec-butyl-63-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-45-(hydroxymethyl)-1-imino-21,39-diisobutyl-42,57-dimethyl-60-(2-(methylthio)ethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid

ID: ALA3086661

Chembl Id: CHEMBL3086661

PubChem CID: 76327979

Max Phase: Preclinical

Molecular Formula: C192H291N55O56S

Molecular Weight: 4297.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C192H291N55O56S/c1-18-95(7)149(180(296)237-130(84-141(196)256)170(286)229-125(77-94(5)6)173(289)241-150(96(8)19-2)181(297)242-151(101(13)249)182(298)225-117(34-25-70-211-191(205)206)158(274)223-119(59-62-140(195)255)163(279)221-115(32-23-68-209-189(201)202)159(275)227-123(153(198)269)79-103-41-51-109(251)52-42-103)240-174(290)128(82-106-47-57-112(254)58-48-106)232-169(285)129(83-107-89-207-92-213-107)233-161(277)116(33-24-69-210-190(203)204)222-166(282)124(76-93(3)4)228-156(272)98(10)215-175(291)135(91-248)239-168(284)127(81-105-45-55-111(253)56-46-105)231-167(283)126(80-104-43-53-110(252)54-44-104)230-160(276)114(31-22-67-208-188(199)200)219-154(270)97(9)214-157(273)121(65-75-304-17)224-171(287)132(87-147(265)266)235-164(280)120(61-64-145(261)262)220-155(271)99(11)216-177(293)137-36-27-71-244(137)184(300)100(12)217-165(281)131(86-146(263)264)234-162(278)118(60-63-144(259)260)218-143(258)90-212-176(292)136-35-26-73-246(136)187(303)134(85-142(197)257)238-172(288)133(88-148(267)268)236-178(294)138-37-29-74-247(138)186(302)122(30-20-21-66-193)226-183(299)152(192(14,15)16)243-179(295)139-38-28-72-245(139)185(301)113(194)78-102-39-49-108(250)50-40-102/h39-58,89,92-101,113-139,149-152,248-254H,18-38,59-88,90-91,193-194H2,1-17H3,(H2,195,255)(H2,196,256)(H2,197,257)(H2,198,269)(H,207,213)(H,212,292)(H,214,273)(H,215,291)(H,216,293)(H,217,281)(H,218,258)(H,219,270)(H,220,271)(H,221,279)(H,222,282)(H,223,274)(H,224,287)(H,225,298)(H,226,299)(H,227,275)(H,228,272)(H,229,286)(H,230,276)(H,231,283)(H,232,285)(H,233,277)(H,234,278)(H,235,280)(H,236,294)(H,237,296)(H,238,288)(H,239,284)(H,240,290)(H,241,289)(H,242,297)(H,243,295)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t95-,96-,97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-,151-,152?/m0/s1

Standard InChI Key:  MBDOLMWLFCATLA-QQFCCVJHSA-N

Alternative Forms

1. Parent:

   

   ALA3086661

   H-Tyr-Pro-DL-Gly(tBu)-Lys-Pro-Asp-Asn-Pro-Gly-Glu-Asp-Ala-Pro-Ala-Glu-Asp-Met-Ala-Arg-Tyr-Tyr-Ser-Ala-Leu-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr-NH2

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: 4297.84

Molecular Weight (Monoisotopic): 4295.1334

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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Np Likeness Score: ┄

References

1. Heard KR, Wu W, Li Y, Zhao P, Woznica I, Lai JH, Beinborn M, Sanford DG, Dimare MT, Chiluwal AK, Peters DE, Whicher D, Sudmeier JL, Bachovchin WW..  (2013)  A general method for making peptide therapeutics resistant to serine protease degradation: application to dipeptidyl peptidase IV substrates.,  56  (21): [PMID:24044354] [10.1021/jm400423p]

Source

Source(1):

• Scientific Literature