(5R,8S,11R,14S,17S,20R)-5-[[(2S)-2-acetamidohexanoyl]amino]-11-benzyl-14-(3-guanidinopropyl)-8-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-21,21-dimethyl-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-20-carboxamide

ID: ALA5205283

Chembl Id: CHEMBL5205283

PubChem CID: 168295131

Max Phase: Preclinical

Molecular Formula: C56H74N14O8S2

Molecular Weight: 1135.43

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C56H74N14O8S2/c1-5-6-16-41(64-33(2)71)49(73)69-46-31-79-29-35-19-21-36(22-20-35)30-80-56(3,4)47(48(57)72)70-53(77)44(25-37-27-62-40-17-11-10-15-39(37)40)67-50(74)42(18-12-23-61-55(58)59)65-51(75)43(24-34-13-8-7-9-14-34)66-52(76)45(68-54(46)78)26-38-28-60-32-63-38/h7-11,13-15,17,19-22,27-28,32,41-47,62H,5-6,12,16,18,23-26,29-31H2,1-4H3,(H2,57,72)(H,60,63)(H,64,71)(H,65,75)(H,66,76)(H,67,74)(H,68,78)(H,69,73)(H,70,77)(H4,58,59,61)/t41-,42-,43+,44-,45-,46-,47+/m0/s1

Standard InChI Key:  YQOPVQXIKMEFFV-SIXPOYHZSA-N

Alternative Forms

1. Parent:

   

   ALA5205283

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1135.43

Molecular Weight (Monoisotopic): 1134.5255

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References

1. Tomassi S, Dimmito MP, Cai M, D'Aniello A, Del Bene A, Messere A, Liu Z, Zhu T, Hruby VJ, Stefanucci A, Cosconati S, Mollica A, Di Maro S..  (2022)  CLIPSing Melanotan-II to Discover Multiple Functionally Selective hMCR Agonists.,  65  (5.0): [PMID:35188390] [10.1021/acs.jmedchem.1c01848]

Source

Source(1):

• Scientific Literature