(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methyl-propanoyl]amino]-3-(4-bromophenyl)propanoic acid

ID: ALA4440817

Chembl Id: CHEMBL4440817

PubChem CID: 155514812

Max Phase: Preclinical

Molecular Formula: C113H189BrN34O21

Molecular Weight: 2439.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)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)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C113H189BrN34O21/c1-8-10-12-13-14-15-16-17-18-19-20-21-25-47-91(151)133-76(40-27-29-55-116)94(154)141-83(63-71-36-23-22-24-37-71)98(158)136-78(42-31-57-128-110(120)121)95(155)135-77(41-30-56-127-109(118)119)96(156)137-80(52-53-90(117)150)97(157)139-82(44-33-59-130-112(124)125)106(166)148-61-35-46-88(148)103(163)140-81(43-32-58-129-111(122)123)105(165)146(7)89(62-70(3)4)104(164)143-86(68-149)100(160)142-84(65-74-66-126-69-132-74)99(159)134-75(39-26-28-54-115)93(153)131-67-92(152)147-60-34-45-87(147)102(162)138-79(38-11-9-2)101(161)145-113(5,6)108(169)144-85(107(167)168)64-72-48-50-73(114)51-49-72/h22-24,36-37,48-51,66,69-70,75-89,149H,8-21,25-35,38-47,52-65,67-68,115-116H2,1-7H3,(H2,117,150)(H,126,132)(H,131,153)(H,133,151)(H,134,159)(H,135,155)(H,136,158)(H,137,156)(H,138,162)(H,139,157)(H,140,163)(H,141,154)(H,142,160)(H,143,164)(H,144,169)(H,145,161)(H,167,168)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)(H4,124,125,130)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1

Standard InChI Key:  GQNWIKBXYGWSFC-KZVYWKKZSA-N

Alternative Forms

1. Parent:

   

   ALA4440817

   ---

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: 2439.88

Molecular Weight (Monoisotopic): 2437.3950

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References

1. Fischer C, Lamer T, Wang W, McKinnie SMK, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC..  (2019)  Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents.,  166  [PMID:30690406] [10.1016/j.ejmech.2019.01.040]

Source

Source(1):

• Scientific Literature