(2S,5S,8S,11S,14S,17S,20R,22S,23S,26S,29S,32S)-32-amino-14-benzyl-5-(2-carboxyethyl)-26-(carboxymethyl)-22-hydroxy-11-(4-hydroxybenzyl)-23,29-diisobutyl-17-isopropyl-8,20-dimethyl-4,7,10,13,16,19,25,28,31-nonaoxo-3,6,9,12,15,18,24,27,30-nonaazatetratriacontane-1,2,34-tricarboxylic acid

ID: ALA3589002

Chembl Id: CHEMBL3589002

PubChem CID: 122180631

Max Phase: Preclinical

Molecular Formula: C60H88N10O21

Molecular Weight: 1285.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)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(=O)O)C(C)C

Standard InChI:  InChI=1S/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1

Standard InChI Key:  UOESAZIFUQNOCK-WDYKYHLQSA-N

Alternative Forms

1. Parent:

   

   ALA3589002

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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: 1285.41

Molecular Weight (Monoisotopic): 1284.6125

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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