(S)-1-((3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-(4-chlorobenzyl)-9-isopropyl-5,8,11,14,17-pentaoxo-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((R)-1-(diethylamino)-5-guanidino-1-oxopentan-2-yl)pyrrolidine-2-carboxamide

ID: ALA4539370

Chembl Id: CHEMBL4539370

PubChem CID: 118476355

Max Phase: Preclinical

Molecular Formula: C47H69ClN12O9S2

Molecular Weight: 1045.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1

Standard InChI:  InChI=1S/C47H69ClN12O9S2/c1-5-59(6-2)45(68)31(12-7-19-52-47(50)51)54-43(66)36-13-8-20-60(36)46(69)35-26-70-21-10-14-38(62)53-32(23-28-15-17-29(48)18-16-28)40(63)55-33(24-30-11-9-22-71-30)42(65)58-39(27(3)4)44(67)56-34(25-37(49)61)41(64)57-35/h9,11,15-18,22,27,31-36,39H,5-8,10,12-14,19-21,23-26H2,1-4H3,(H2,49,61)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,50,51,52)/t31-,32+,33+,34+,35+,36+,39+/m1/s1

Standard InChI Key:  KELMVSJFGCWRLO-MLMVTELGSA-N

Alternative Forms

1. Parent:

   

   ALA4539370

   c(Bua-Cpa-Thi-Val-Asn-Cys)-Pro-Agm

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: 1045.73

Molecular Weight (Monoisotopic): 1044.4440

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References

1. Wiśniewski K, Qi S, Kraus J, Ly B, Srinivasan K, Tariga H, Croston G, La E, Wiśniewska H, Ortiz C, Laporte R, Rivière PJ, Neyer G, Hargrove DM, Schteingart CD..  (2019)  Discovery of Potent, Selective, and Short-Acting Peptidic V₂ Receptor Agonists.,  62  (10): [PMID:31022340] [10.1021/acs.jmedchem.9b00132]

Source

Source(1):

• Scientific Literature