(S)-4-((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(3-aminopropyl)-7-(benzo[d]thiazol-2-ylmethyl)-16-benzyl-4-((S)-1-carboxy-2-methylpropylcarbamoyl)-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: ALA3315145

Chembl Id: CHEMBL3315145

PubChem CID: 118708010

Max Phase: Preclinical

Molecular Formula: C52H65N11O11S3

Molecular Weight: 1116.36

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](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C52H65N11O11S3/c1-27(2)42(51(73)74)62-49(71)38-26-75-77-52(3,4)43(63-44(66)31(54)23-41(64)65)50(72)60-35(21-28-13-6-5-7-14-28)46(68)58-36(22-29-25-55-32-16-9-8-15-30(29)32)47(69)57-34(18-12-20-53)45(67)59-37(48(70)61-38)24-40-56-33-17-10-11-19-39(33)76-40/h5-11,13-17,19,25,27,31,34-38,42-43,55H,12,18,20-24,26,53-54H2,1-4H3,(H,57,69)(H,58,68)(H,59,67)(H,60,72)(H,61,70)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t31-,34-,35-,36+,37-,38-,42-,43+/m0/s1

Standard InChI Key:  IWWHDXWKVFMHKP-CZRYUMOFSA-N

Alternative Forms

1. Parent:

   

   ALA3315145

   ---

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: 1116.36

Molecular Weight (Monoisotopic): 1115.4027

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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