(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,35S)-14,17-bis((1H-indol-3-yl)methyl)-35-amino-8-(4-aminobutyl)-26-benzyl-11-sec-butyl-20,23-bis(hydroxymethyl)-5-isobutyl-2,29-diisopropyl-37-methyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaoctatriacontan-1-oic acid

ID: ALA4463337

Chembl Id: CHEMBL4463337

PubChem CID: 155529716

Max Phase: Preclinical

Molecular Formula: C73H107N15O15

Molecular Weight: 1434.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C73H107N15O15/c1-11-43(10)62(72(101)79-52(27-19-20-28-74)64(93)80-53(30-40(4)5)67(96)87-61(42(8)9)73(102)103)88-68(97)56(33-46-35-77-51-26-18-16-24-48(46)51)81-66(95)55(32-45-34-76-50-25-17-15-23-47(45)50)82-69(98)57(37-89)85-70(99)58(38-90)84-65(94)54(31-44-21-13-12-14-22-44)83-71(100)60(41(6)7)86-59(91)36-78-63(92)49(75)29-39(2)3/h12-18,21-26,34-35,39-43,49,52-58,60-62,76-77,89-90H,11,19-20,27-33,36-38,74-75H2,1-10H3,(H,78,92)(H,79,101)(H,80,93)(H,81,95)(H,82,98)(H,83,100)(H,84,94)(H,85,99)(H,86,91)(H,87,96)(H,88,97)(H,102,103)/t43-,49-,52-,53-,54-,55-,56-,57-,58-,60-,61-,62-/m0/s1

Standard InChI Key:  NXHCAFUXBNDVPQ-HLQSCVHFSA-N

Alternative Forms

1. Parent:

   

   ALA4463337

   ---

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: 1434.75

Molecular Weight (Monoisotopic): 1433.8071

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References

1. Achek A, Shah M, Seo JY, Kwon HK, Gui X, Shin HJ, Cho EY, Lee BS, Kim DJ, Lee SH, Yoo TH, Kim MS, Choi S..  (2019)  Linear and Rationally Designed Stapled Peptides Abrogate TLR4 Pathway and Relieve Inflammatory Symptoms in Rheumatoid Arthritis Rat Model.,  62  (14): [PMID:31283217] [10.1021/acs.jmedchem.9b00061]

Source

Source(1):

• Scientific Literature