(S)-4-((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(3-aminopropyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-7-(4-cyanobenzyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-ylamino)-3-amino-4-oxobutanoic acid

ID: ALA3315151

Chembl Id: CHEMBL3315151

PubChem CID: 118708016

Max Phase: Preclinical

Molecular Formula: C52H65N11O11S2

Molecular Weight: 1084.29

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[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](CCCN)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C52H65N11O11S2/c1-28(2)42(51(73)74)62-49(71)40-27-75-76-52(3,4)43(63-44(66)34(55)24-41(64)65)50(72)60-38(21-29-11-6-5-7-12-29)46(68)59-39(23-32-26-56-35-14-9-8-13-33(32)35)48(70)57-36(15-10-20-53)45(67)58-37(47(69)61-40)22-30-16-18-31(25-54)19-17-30/h5-9,11-14,16-19,26,28,34,36-40,42-43,56H,10,15,20-24,27,53,55H2,1-4H3,(H,57,70)(H,58,67)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39+,40-,42-,43+/m0/s1

Standard InChI Key:  HLGVBTPNJHCCTL-FGSBMQTASA-N

Alternative Forms

1. Parent:

   

   ALA3315151

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1084.29

Molecular Weight (Monoisotopic): 1083.4306

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References

1. Carotenuto A, Auriemma L, Merlino F, Yousif AM, Marasco D, Limatola A, Campiglia P, Gomez-Monterrey I, Santicioli P, Meini S, Maggi CA, Novellino E, Grieco P..  (2014)  Lead optimization of P5U and urantide: discovery of novel potent ligands at the urotensin-II receptor.,  57  (14): [PMID:24992374] [10.1021/jm500218x]

Source

Source(1):

• Scientific Literature