(4S,7S,10S,13S,22S)-13-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-4-amino-4-oxobutanamido)-10-(2-amino-2-oxoethyl)-1-(1-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-1H-1,2,3-triazol-4-yl)-4-benzyl-7-(hydroxymethyl)-3,6,9,12,19-pentaoxo-22-palmitamido-2,5,8,11,18-pentaazatricosan-23-oic acid

ID: ALA3422517

Chembl Id: CHEMBL3422517

PubChem CID: 118735686

Max Phase: Preclinical

Molecular Formula: C82H124N20O19

Molecular Weight: 1694.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1)C(=O)O

Standard InChI:  InChI=1S/C82H124N20O19/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-71(110)92-60(81(120)121)37-38-70(109)88-39-22-21-26-58(93-77(116)64(45-68(83)107)98-76(115)63(91-51(4)104)44-54-31-35-57(106)36-32-54)75(114)97-65(46-69(84)108)78(117)99-66(49-103)79(118)96-62(43-52-24-18-17-19-25-52)73(112)90-47-55-48-102(101-100-55)67(41-50(2)3)80(119)94-59(27-23-40-89-82(86)87)74(113)95-61(72(85)111)42-53-29-33-56(105)34-30-53/h17-19,24-25,29-36,48,50,58-67,103,105-106H,5-16,20-23,26-28,37-47,49H2,1-4H3,(H2,83,107)(H2,84,108)(H2,85,111)(H,88,109)(H,90,112)(H,91,104)(H,92,110)(H,93,116)(H,94,119)(H,95,113)(H,96,118)(H,97,114)(H,98,115)(H,99,117)(H,120,121)(H4,86,87,89)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  YWYYTHDCYQQXNI-KJJQCGMTSA-N

Alternative Forms

1. Parent:

   

   ALA3422517

   ---

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: 1694.02

Molecular Weight (Monoisotopic): 1692.9352

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References

1. Beltramo M, Robert V, Galibert M, Madinier JB, Marceau P, Dardente H, Decourt C, De Roux N, Lomet D, Delmas AF, Caraty A, Aucagne V..  (2015)  Rational design of triazololipopeptides analogs of kisspeptin inducing a long-lasting increase of gonadotropins.,  58  (8): [PMID:25811530] [10.1021/jm5019675]

Source

Source(1):

• Scientific Literature