(S)-4-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-7-(4-hydroxybenzyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid

ID: ALA4454498

Chembl Id: CHEMBL4454498

PubChem CID: 155524087

Max Phase: Preclinical

Molecular Formula: C51H66N10O12S2

Molecular Weight: 1075.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O

Standard InChI:  InChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)60-49(70)41-27-75-74-26-40(59-44(65)34(53)24-42(63)64)48(69)56-37(21-29-11-5-4-6-12-29)46(67)57-38(23-31-25-54-35-14-8-7-13-33(31)35)47(68)55-36(15-9-10-20-52)45(66)58-39(50(71)61(41)3)22-30-16-18-32(62)19-17-30/h4-8,11-14,16-19,25,28,34,36-41,43,54,62H,9-10,15,20-24,26-27,52-53H2,1-3H3,(H,55,68)(H,56,69)(H,57,67)(H,58,66)(H,59,65)(H,60,70)(H,63,64)(H,72,73)/t34-,36-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  AXQAJAKTGAQSNG-MXGZSICKSA-N

Alternative Forms

1. Parent:

   

   ALA4454498

   ---

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: 1075.28

Molecular Weight (Monoisotopic): 1074.4303

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References

1. Merlino F, Billard É, Yousif AM, Di Maro S, Brancaccio D, Abate L, Carotenuto A, Bellavita R, d'Emmanuele di Villa Bianca R, Santicioli P, Marinelli L, Novellino E, Hébert TE, Lubell WD, Chatenet D, Grieco P..  (2019)  Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides.,  62  (3): [PMID:30615452] [10.1021/acs.jmedchem.8b01601]

Source

Source(1):

• Scientific Literature