(4S,7S,10S,13S,16S,25S)-13-((1H-indol-3-yl)methyl)-16-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-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)-3,6,9,12,15,22-hexaoxo-25-palmitamido-2,5,8,11,14,21-hexaazahexacosan-26-oic acid

ID: ALA3422516

Chembl Id: CHEMBL3422516

PubChem CID: 118735685

Max Phase: Preclinical

Molecular Formula: C89H128N20O18

Molecular Weight: 1766.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C89H128N20O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-78(116)99-68(88(126)127)41-42-77(115)94-43-24-23-30-66(100-83(121)71(98-56(4)111)48-59-35-39-63(113)40-36-59)82(120)104-72(49-60-51-96-65-29-22-21-28-64(60)65)84(122)105-73(50-76(90)114)85(123)106-74(54-110)86(124)103-70(47-57-26-18-17-19-27-57)80(118)97-52-61-53-109(108-107-61)75(45-55(2)3)87(125)101-67(31-25-44-95-89(92)93)81(119)102-69(79(91)117)46-58-33-37-62(112)38-34-58/h17-19,21-22,26-29,33-40,51,53,55,66-75,96,110,112-113H,5-16,20,23-25,30-32,41-50,52,54H2,1-4H3,(H2,90,114)(H2,91,117)(H,94,115)(H,97,118)(H,98,111)(H,99,116)(H,100,121)(H,101,125)(H,102,119)(H,103,124)(H,104,120)(H,105,122)(H,106,123)(H,126,127)(H4,92,93,95)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  CAISYDPFFGMQNA-AUUUUFBLSA-N

Alternative Forms

1. Parent:

   

   ALA3422516

   ---

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: 1766.13

Molecular Weight (Monoisotopic): 1764.9715

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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