(3S,6S,9S,12S,15S)-15-((2S,5S,8S,11S,14S,17S)-2-((1H-indol-3-yl)methyl)-11-benzyl-8,17-bis((R)-1-hydroxyethyl)-5-(hydroxymethyl)-14-isopropyl-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazaicosanamido)-3-(((S)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)carbamoyl)-12-(2-carboxyethyl)-6-isobutyl-9-methyl-5,8,11,14-tetraoxo-4,7,10,13-tetraazaoctadecane-1,18-dioic acid

ID: ALA5094892

Chembl Id: CHEMBL5094892

PubChem CID: 166633446

Max Phase: Preclinical

Molecular Formula: C77H106N16O23

Molecular Weight: 1623.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C77H106N16O23/c1-36(2)28-52(69(108)88-56(32-60(102)103)71(110)86-55(73(112)91-61(37(3)4)65(78)104)31-45-34-80-49-23-17-15-21-47(45)49)85-66(105)39(7)81-67(106)50(24-26-58(98)99)83-68(107)51(25-27-59(100)101)84-70(109)54(30-44-33-79-48-22-16-14-20-46(44)48)87-74(113)57(35-94)90-76(115)64(41(9)96)93-72(111)53(29-43-18-12-11-13-19-43)89-75(114)62(38(5)6)92-77(116)63(40(8)95)82-42(10)97/h11-23,33-34,36-41,50-57,61-64,79-80,94-96H,24-32,35H2,1-10H3,(H2,78,104)(H,81,106)(H,82,97)(H,83,107)(H,84,109)(H,85,105)(H,86,110)(H,87,113)(H,88,108)(H,89,114)(H,90,115)(H,91,112)(H,92,116)(H,93,111)(H,98,99)(H,100,101)(H,102,103)/t39-,40+,41+,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  QJDIGHNKOUHIAO-PBIDRDJCSA-N

Alternative Forms

1. Parent:

   

   ALA5094892

   ---

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: 1623.78

Molecular Weight (Monoisotopic): 1622.7617

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References

1. Bourbiaux K, Legrand B, Verdié P, Mallart S, Manette G, Minoletti C, Stepp JD, Prigent P, Le Bail JC, Gauzy-Lazo L, Duclos O, Martinez J, Amblard M..  (2021)  Potent Lys Patch-Containing Stapled Peptides Targeting PCSK9.,  64  (15.0): [PMID:34266235] [10.1021/acs.jmedchem.0c02051]

2. Ahamad S, Bhat SA..  (2022)  Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment.,  65  (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290]

Source

Source(1):

• Scientific Literature