(S)-4-((4R,10S,13S,19S,22S,25S,28S,31S,34R)-34-acetamido-31-(2-amino-2-oxoethyl)-28-(4-aminobutyl)-19-(2-carboxyethyl)-10-(carboxymethyl)-25-((R)-1-hydroxyethyl)-22-(hydroxymethyl)-13-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-4-carboxamido)-5-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-5-oxopentanoic acid

ID: ALA4847020

Chembl Id: CHEMBL4847020

PubChem CID: 164609465

Max Phase: Preclinical

Molecular Formula: C54H88N16O23S3

Molecular Weight: 1425.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C54H88N16O23S3/c1-24(2)16-31(44(57)83)66-47(86)29(10-12-41(79)80)65-53(92)36-23-96-95-22-35(60-26(4)73)52(91)67-32(17-37(56)74)50(89)63-27(8-6-7-14-55)49(88)70-43(25(3)72)54(93)69-34(21-71)51(90)64-28(9-11-40(77)78)45(84)58-19-38(75)61-30(13-15-94-5)48(87)68-33(18-42(81)82)46(85)59-20-39(76)62-36/h24-25,27-36,43,71-72H,6-23,55H2,1-5H3,(H2,56,74)(H2,57,83)(H,58,84)(H,59,85)(H,60,73)(H,61,75)(H,62,76)(H,63,89)(H,64,90)(H,65,92)(H,66,86)(H,67,91)(H,68,87)(H,69,93)(H,70,88)(H,77,78)(H,79,80)(H,81,82)/t25-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,43+/m1/s1

Standard InChI Key:  TZGBAANRHMTUSN-OVPJFHAQSA-N

Alternative Forms

1. Parent:

   

   ALA4847020

   ---

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: 1425.59

Molecular Weight (Monoisotopic): 1424.5370

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References

1.  (2015)  Antagonistic peptides for frizzled-1 and frizzled-2, 

2.  (2013)  Antagonistic peptides for frizzled-1 and frizzled-2, 

Source

Source(1):

• Patent Bioactivity Data