(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-5-amino-1-[[2-[[(1S)-5-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5219458

Chembl Id: CHEMBL5219458

PubChem CID: 168299173

Max Phase: Preclinical

Molecular Formula: C192H292N54O62

Molecular Weight: 4348.76

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C192H292N54O62/c1-16-94(9)150(182(300)219-111(37-23-25-61-193)158(276)208-83-142(261)214-118(38-24-26-62-194)188(306)243-65-29-41-134(243)180(298)236-133(89-251)178(296)234-130(86-248)160(278)210-82-141(260)212-97(12)187(305)245-67-31-43-136(245)190(308)246-68-32-44-137(246)189(307)244-66-30-42-135(244)179(297)232-129(85-247)155(199)273)239-172(290)120(70-92(5)6)223-168(286)124(74-104-80-207-110-36-22-21-35-108(104)110)226-165(283)116(55-59-144(263)264)220-183(301)151(95(10)17-2)240-173(291)122(71-101-33-19-18-20-34-101)225-170(288)126(77-146(267)268)227-163(281)115(54-58-139(197)258)215-156(274)96(11)213-161(279)112(39-27-63-205-191(200)201)216-162(280)113(40-28-64-206-192(202)203)217-177(295)132(88-250)235-171(289)127(78-147(269)270)228-166(284)119(69-91(3)4)222-167(285)121(72-102-45-49-106(255)50-46-102)224-164(282)117(56-60-145(265)266)221-185(303)154(100(15)254)242-181(299)149(93(7)8)238-175(293)128(79-148(271)272)229-169(287)125(76-140(198)259)231-186(304)153(99(14)253)241-174(292)123(73-103-47-51-107(256)52-48-103)230-184(302)152(98(13)252)237-143(262)84-209-159(277)114(53-57-138(196)257)218-176(294)131(87-249)233-157(275)109(195)75-105-81-204-90-211-105/h18-22,33-36,45-52,80-81,90-100,109,111-137,149-154,207,247-256H,16-17,23-32,37-44,53-79,82-89,193-195H2,1-15H3,(H2,196,257)(H2,197,258)(H2,198,259)(H2,199,273)(H,204,211)(H,208,276)(H,209,277)(H,210,278)(H,212,260)(H,213,279)(H,214,261)(H,215,274)(H,216,280)(H,217,295)(H,218,294)(H,219,300)(H,220,301)(H,221,303)(H,222,285)(H,223,286)(H,224,282)(H,225,288)(H,226,283)(H,227,281)(H,228,284)(H,229,287)(H,230,302)(H,231,304)(H,232,297)(H,233,275)(H,234,296)(H,235,289)(H,236,298)(H,237,262)(H,238,293)(H,239,290)(H,240,291)(H,241,292)(H,242,299)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H4,200,201,205)(H4,202,203,206)/t94-,95-,96-,97-,98+,99+,100+,109-,111-,112-,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-,149-,150-,151-,152-,153-,154-/m0/s1

Standard InChI Key:  ISGQIOVOEGXEEH-KXWCLILNSA-N

Alternative Forms

1. Parent:

   

   ALA5219458

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4348.76

Molecular Weight (Monoisotopic): 4346.1356

AlogP: ┄

#Rotatable Bonds: ┄

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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. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

Source

Source(1):

• Scientific Literature