(S)-5-((2S,3R)-1-((S)-2-((S)-1-((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-carboxy-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-ylamino)-4-amino-5-oxopentanoic acid

ID: ALA4474481

Chembl Id: CHEMBL4474481

PubChem CID: 155537097

Max Phase: Preclinical

Molecular Formula: C65H87N13O18S2

Molecular Weight: 1402.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)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/C65H87N13O18S2/c1-34(2)53(65(95)96)75-62(92)50-33-98-97-32-48(74-59(89)46(30-52(83)84)72-61(91)49-18-12-26-78(49)64(94)54(35(3)79)76-55(85)41(67)23-24-51(81)82)60(90)70-44(27-36-13-6-5-7-14-36)57(87)71-45(29-38-31-68-42-16-9-8-15-40(38)42)58(88)69-43(17-10-11-25-66)56(86)73-47(63(93)77(50)4)28-37-19-21-39(80)22-20-37/h5-9,13-16,19-22,31,34-35,41,43-50,53-54,68,79-80H,10-12,17-18,23-30,32-33,66-67H2,1-4H3,(H,69,88)(H,70,90)(H,71,87)(H,72,91)(H,73,86)(H,74,89)(H,75,92)(H,76,85)(H,81,82)(H,83,84)(H,95,96)/t35-,41+,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m1/s1

Standard InChI Key:  OWSDZRKVENXTPU-JWNUYQQJSA-N

Alternative Forms

1. Parent:

   

   ALA4474481

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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: 1402.62

Molecular Weight (Monoisotopic): 1401.5733

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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