(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-(3,4-dichlorobenzyl)-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: ALA3315149

Chembl Id: CHEMBL3315149

PubChem CID: 118708014

Max Phase: Preclinical

Molecular Formula: C51H64Cl2N10O11S2

Molecular Weight: 1128.17

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(Cl)c(Cl)c2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C51H64Cl2N10O11S2/c1-26(2)41(50(73)74)62-48(71)39-25-75-76-51(3,4)42(63-43(66)33(55)23-40(64)65)49(72)60-36(20-27-11-6-5-7-12-27)45(68)59-38(22-29-24-56-34-14-9-8-13-30(29)34)47(70)57-35(15-10-18-54)44(67)58-37(46(69)61-39)21-28-16-17-31(52)32(53)19-28/h5-9,11-14,16-17,19,24,26,33,35-39,41-42,56H,10,15,18,20-23,25,54-55H2,1-4H3,(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)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1

Standard InChI Key:  ZDVQIZBVYWRTIH-MSYIYWSESA-N

Alternative Forms

1. Parent:

   

   ALA3315149

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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: 1128.17

Molecular Weight (Monoisotopic): 1126.3575

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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