(S)-1-((S)-4-amino-2-((R)-2-((R)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-(pyridin-4-yl)propanamido)-4-oxobutanoyl)-N-((8S,11S,17S)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-3-imino-11-isobutyl-10,13,16-trioxo-18-phenyl-2,4,9,12,14,15-hexaazaoctadecan-17-yl)pyrrolidine-2-carboxamide

ID: ALA3314213

Chembl Id: CHEMBL3314213

PubChem CID: 118707482

Max Phase: Preclinical

Molecular Formula: C60H79N17O11

Molecular Weight: 1214.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C60H79N17O11/c1-34(2)27-45(54(83)69-43(15-9-23-67-59(64)65-3)53(82)70-44(51(63)80)31-38-33-68-42-14-8-7-13-40(38)42)74-60(88)76-75-56(85)47(29-35-11-5-4-6-12-35)72-57(86)49-16-10-26-77(49)58(87)48(32-50(62)79)73-55(84)46(30-37-21-24-66-25-22-37)71-52(81)41(61)28-36-17-19-39(78)20-18-36/h4-8,11-14,17-22,24-25,33-34,41,43-49,68,78H,9-10,15-16,23,26-32,61H2,1-3H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,86)(H,73,84)(H,75,85)(H3,64,65,67)(H2,74,76,88)/t41-,43+,44+,45+,46-,47+,48+,49+/m1/s1

Standard InChI Key:  PEDMNIAKRCFYLV-AOQRXVJDSA-N

Alternative Forms

1. Parent:

   

   ALA3314213

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1214.40

Molecular Weight (Monoisotopic): 1213.6145

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References

1. Asami T, Nishizawa N, Matsui H, Takatsu Y, Suzuki A, Kiba A, Terada M, Nishibori K, Nakayama M, Ban J, Matsumoto S, Tarui N, Ikeda Y, Yamaguchi M, Kusaka M, Ohtaki T, Kitada C..  (2014)  Physicochemically and pharmacokinetically stable nonapeptide KISS1 receptor agonists with highly potent testosterone-suppressive activity.,  57  (14): [PMID:24918545] [10.1021/jm5005489]

Source

Source(1):

• Scientific Literature