(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,42S,46S)-3-((8S,14S,17S)-1-((S)-2-((S)-2-((S)-1-((S)-1-((S)-6-amino-1-((S)-2-((S)-2-((S)-2-((S)-1,6-diamino-1-oxohexan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxohexan-2-ylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-18-(1H-indol-3-yl)-14-isobutyl-8,11,11-trimethyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-ylcarbamoyl)-33-((2S,5S,8S,11S,14S,17S,20S,23S,26S,32S,38S)-38-amino-2,32-bis(3-amino-3-oxopropyl)-5-(4-aminobutyl)-23-benzyl-14-(carboxymethyl)-20,26-bis((R)-1-hydroxyethyl)-8,17-bis(hydroxymethyl)-39-(1H-imidazol-5-yl)-11-isobutyl-35,35-dimethyl-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-dodecaazanonatriacontanamido)-24-(3-amino-3-oxopropyl)-15-(4-aminobutyl)-9-benzyl-6-sec-butyl-27-(2-carboxyethyl)-30-(carboxymethyl)-21-(3-guanidinopropyl)-12-isobutyl-18-methyl-5,8,11,14,17,20,23,26,29,32,39,47-dodecaoxo-4,7,10,13,16,19,22,25,28,31,38,43-dodecaazatrihexacontane-1,42,46-tricarboxylic acid

ID: ALA4126738

Chembl Id: CHEMBL4126738

PubChem CID: 145960850

Max Phase: Preclinical

Molecular Formula: C219H349N55O61

Molecular Weight: 4728.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=O)[C@H](CCN[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C219H349N55O61/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-39-75-164(280)133(213(330)331)88-95-232-147(214(332)333)79-85-168(284)233-93-51-46-67-139(245-189(306)142(77-83-166(226)282)248-186(303)138(66-44-49-91-222)247-201(318)157(116-276)261-194(311)149(102-120(5)6)254-197(314)155(109-175(294)295)259-202(319)158(117-277)263-208(325)178(127(14)279)267-199(316)152(105-129-60-37-34-38-61-129)260-207(324)177(126(13)278)265-170(286)113-238-184(301)141(76-82-165(225)281)264-216(335)219(17,18)268-183(300)134(224)107-131-111-231-118-239-131)188(305)258-154(108-174(292)293)196(313)250-144(80-86-172(288)289)191(308)249-143(78-84-167(227)283)190(307)246-140(69-52-94-234-217(229)230)185(302)240-124(11)181(298)244-137(65-43-48-90-221)187(304)253-148(101-119(3)4)193(310)256-151(104-128-58-35-33-36-59-128)198(315)266-176(122(9)20-2)206(323)251-145(81-87-173(290)291)192(309)257-153(106-130-110-235-135-63-41-40-62-132(130)135)195(312)255-150(103-121(7)8)203(320)269-218(15,16)215(334)242-123(10)180(297)237-112-169(285)236-114-171(287)270-96-55-72-161(270)210(327)271-97-54-71-160(271)205(322)262-156(115-275)200(317)241-125(12)182(299)252-146(68-45-50-92-223)209(326)273-99-56-73-162(273)212(329)274-100-57-74-163(274)211(328)272-98-53-70-159(272)204(321)243-136(179(228)296)64-42-47-89-220/h33-38,40-41,58-63,110-111,118-127,133-134,136-163,176-178,232,235,275-279H,19-32,39,42-57,64-109,112-117,220-224H2,1-18H3,(H2,225,281)(H2,226,282)(H2,227,283)(H2,228,296)(H,231,239)(H,233,284)(H,236,285)(H,237,297)(H,238,301)(H,240,302)(H,241,317)(H,242,334)(H,243,321)(H,244,298)(H,245,306)(H,246,307)(H,247,318)(H,248,303)(H,249,308)(H,250,313)(H,251,323)(H,252,299)(H,253,304)(H,254,314)(H,255,312)(H,256,310)(H,257,309)(H,258,305)(H,259,319)(H,260,324)(H,261,311)(H,262,322)(H,263,325)(H,264,335)(H,265,286)(H,266,315)(H,267,316)(H,268,300)(H,269,320)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,330,331)(H,332,333)(H4,229,230,234)/t122-,123-,124-,125-,126+,127+,133-,134-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,176-,177-,178-/m0/s1

Standard InChI Key:  YWXNRZLNFCWOKF-JTRMNSRMSA-N

Alternative Forms

1. Parent:

   

   ALA4126738

   ---

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: 4728.52

Molecular Weight (Monoisotopic): 4725.5898

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. Evers A, Bossart M, Pfeiffer-Marek S, Elvert R, Schreuder H, Kurz M, Stengelin S, Lorenz M, Herling A, Konkar A, Lukasczyk U, Pfenninger A, Lorenz K, Haack T, Kadereit D, Wagner M..  (2018)  Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations.,  61  (13): [PMID:29879354] [10.1021/acs.jmedchem.8b00292]

Source

Source(1):

• Scientific Literature