2-((2S,5S,8S,11R,14R)-14-amino-2-benzyl-8-((R)-1-hydroxyethyl)-5-(hydroxymethyl)-15-(4-hydroxyphenyl)-4,7,10,13-tetraoxo-11-(pyridin-4-ylmethyl)-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)hydrazinecarboxamide

ID: ALA3314219

Chembl Id: CHEMBL3314219

PubChem CID: 118707488

Max Phase: Preclinical

Molecular Formula: C58H78N16O12

Molecular Weight: 1191.36

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](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C58H78N16O12/c1-32(2)25-44(52(81)66-42(15-10-22-64-57(61)62-4)51(80)67-43(49(60)78)29-37-30-65-41-14-9-8-13-39(37)41)71-58(86)74-73-55(84)46(27-34-11-6-5-7-12-34)69-54(83)47(31-75)70-56(85)48(33(3)76)72-53(82)45(28-36-20-23-63-24-21-36)68-50(79)40(59)26-35-16-18-38(77)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-48,65,75-77H,10,15,22,25-29,31,59H2,1-4H3,(H2,60,78)(H,66,81)(H,67,80)(H,68,79)(H,69,83)(H,70,85)(H,72,82)(H,73,84)(H3,61,62,64)(H2,71,74,86)/t33-,40-,42+,43+,44+,45-,46+,47+,48+/m1/s1

Standard InChI Key:  GQKVQVMOAYKSFZ-CBYTXAHFSA-N

Alternative Forms

1. Parent:

   

   ALA3314219

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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: 1191.36

Molecular Weight (Monoisotopic): 1190.5985

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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