(S)-2-((S)-2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-6-palmitamidohexanamido)-3-(1H-indol-3-yl)propanamido)-N1-((6S,9S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-19-hydroxy-1-imino-9-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazanonadecan-18-yl)succinamide

ID: ALA3422512

Chembl Id: CHEMBL3422512

PubChem CID: 118735681

Max Phase: Preclinical

Molecular Formula: C83H121N17O16

Molecular Weight: 1612.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=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)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C83H121N17O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-72(106)88-41-24-23-30-62(94-79(113)67(92-53(4)102)46-56-35-39-59(104)40-36-56)77(111)98-68(47-57-49-90-61-29-22-21-28-60(57)61)80(114)99-69(48-71(84)105)81(115)100-70(51-101)82(116)97-66(45-54-26-18-17-19-27-54)75(109)91-50-73(107)93-65(43-52(2)3)78(112)95-63(31-25-42-89-83(86)87)76(110)96-64(74(85)108)44-55-33-37-58(103)38-34-55/h17-19,21-22,26-29,33-40,49,52,62-70,90,101,103-104H,5-16,20,23-25,30-32,41-48,50-51H2,1-4H3,(H2,84,105)(H2,85,108)(H,88,106)(H,91,109)(H,92,102)(H,93,107)(H,94,113)(H,95,112)(H,96,110)(H,97,116)(H,98,111)(H,99,114)(H,100,115)(H4,86,87,89)/t62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  XIFVEOKZQXLKNB-MLOQYSRNSA-N

Alternative Forms

1. Parent:

   

   ALA3422512

   ---

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: 1612.98

Molecular Weight (Monoisotopic): 1611.9177

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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