(2S,5S,8S,15S,22S)-methyl 2-amino-15-((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)-4-methylpentanamido)-22-((S)-2,6-bis((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)-4-methylpentanamido)hexanamido)-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-8-isobutyl-3,6,9,16-tetraoxo-4,7,10,17-tetraazatricosan-23-oate

ID: ALA4566559

Chembl Id: CHEMBL4566559

PubChem CID: 155560924

Max Phase: Preclinical

Molecular Formula: C91H140N18O24

Molecular Weight: 1870.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C91H140N18O24/c1-50(2)38-69(102-87(128)73(46-110)106-77(118)62(92)42-54-19-27-58(114)28-20-54)82(123)97-36-13-10-16-66(99-85(126)71(40-52(5)6)104-89(130)75(48-112)108-79(120)64(94)44-56-23-31-60(116)32-24-56)81(122)96-35-15-12-18-68(91(132)133-9)101-84(125)67(100-86(127)72(41-53(7)8)105-90(131)76(49-113)109-80(121)65(95)45-57-25-33-61(117)34-26-57)17-11-14-37-98-83(124)70(39-51(3)4)103-88(129)74(47-111)107-78(119)63(93)43-55-21-29-59(115)30-22-55/h19-34,50-53,62-76,110-117H,10-18,35-49,92-95H2,1-9H3,(H,96,122)(H,97,123)(H,98,124)(H,99,126)(H,100,127)(H,101,125)(H,102,128)(H,103,129)(H,104,130)(H,105,131)(H,106,118)(H,107,119)(H,108,120)(H,109,121)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1

Standard InChI Key:  VGOAJVDMCGQEPI-PFBDATDESA-N

Alternative Forms

1. Parent:

   

   ALA4566559

   ---

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: 1870.22

Molecular Weight (Monoisotopic): 1869.0288

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References

1. Zhang Z, Li Y, Wu H, Zhang X, Zhong D, Wu Y, Xu X, Yang J, Gu Z..  (2019)  Inhibitory Effects of Multivalent Polypeptides on the Proliferation and Metastasis of Breast Cancer Cells.,  10  (12): [PMID:31857837] [10.1021/acsmedchemlett.9b00339]

Source

Source(1):

• Scientific Literature