(3S,6S,9S,12S,15S,18S,21R,23S,24S,27S,30S,33S)-33-acetamido-15-benzyl-3-carbamoyl-6-(2-carboxyethyl)-27-(carboxymethyl)-23-hydroxy-12-(4-hydroxybenzyl)-24,30-diisobutyl-18-isopropyl-9,21-dimethyl-5,8,11,14,17,20,26,29,32-nonaoxo-4,7,10,13,16,19,25,28,31-nonaazahexatriacontane-1,36-dioic acid

ID: ALA3589001

Chembl Id: CHEMBL3589001

PubChem CID: 122180630

Max Phase: Preclinical

Molecular Formula: C62H91N11O21

Molecular Weight: 1326.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1

Standard InChI Key:  NEPHUDYRMYLGFC-DBXJSOEISA-N

Alternative Forms

1. Parent:

   

   ALA3589001

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1326.47

Molecular Weight (Monoisotopic): 1325.6391

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References

1. Vila-Real H, Coelho H, Rocha J, Fernandes A, Ventura MR, Maycock CD, Iranzo O, Simplício AL..  (2015)  Peptidomimetic β-Secretase Inhibitors Comprising a Sequence of Amyloid-β Peptide for Alzheimer's Disease.,  58  (14): [PMID:26061085] [10.1021/acs.jmedchem.5b00658]

Source

Source(1):

• Scientific Literature