(S)-2-((S)-2-((S)-4-amino-2-((S)-2,6-diacetamidohexanamido)-4-oxobutanamido)-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: ALA3422412

Chembl Id: CHEMBL3422412

PubChem CID: 118735594

Max Phase: Preclinical

Molecular Formula: C64H90N18O16

Molecular Weight: 1367.53

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=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/C64H90N18O16/c1-34(2)25-46(59(94)76-44(18-12-24-71-64(68)69)58(93)77-45(55(67)90)26-38-19-21-40(86)22-20-38)75-54(89)32-73-56(91)47(27-37-13-6-5-7-14-37)78-63(98)51(33-83)82-62(97)50(30-53(66)88)81-60(95)48(28-39-31-72-42-16-9-8-15-41(39)42)79-61(96)49(29-52(65)87)80-57(92)43(74-36(4)85)17-10-11-23-70-35(3)84/h5-9,13-16,19-22,31,34,43-51,72,83,86H,10-12,17-18,23-30,32-33H2,1-4H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,70,84)(H,73,91)(H,74,85)(H,75,89)(H,76,94)(H,77,93)(H,78,98)(H,79,96)(H,80,92)(H,81,95)(H,82,97)(H4,68,69,71)/t43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  VRTGUDDSVAEHDZ-ZTNWZYIDSA-N

Alternative Forms

1. Parent:

   

   ALA3422412

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1367.53

Molecular Weight (Monoisotopic): 1366.6782

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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