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(6S,9S,15S,18S,21S,24S,33S)-24-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-4-amino-4-oxobutanamido)-1-amino-21-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-18-(hydroxymethyl)-1-imino-9-isobutyl-8,11,14,17,20,23,30-heptaoxo-33-palmitamido-2,7,10,13,16,19,22,29-octaazatetratriacontan-34-oic acid

ID: ALA3422515

Chembl Id: CHEMBL3422515

PubChem CID: 118735684

Max Phase: Preclinical

Molecular Formula: C81H124N18O20

Molecular Weight: 1669.99

Molecule Type: Small molecule

Associated Items:

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)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)C(=O)O

Standard InChI:  InChI=1S/C81H124N18O20/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-69(107)91-58(80(118)119)37-38-68(106)87-39-22-21-26-56(93-77(115)63(45-66(82)104)98-76(114)62(90-50(4)101)44-53-31-35-55(103)36-32-53)74(112)97-64(46-67(83)105)78(116)99-65(48-100)79(117)96-61(43-51-24-18-17-19-25-51)72(110)89-47-70(108)92-60(41-49(2)3)75(113)94-57(27-23-40-88-81(85)86)73(111)95-59(71(84)109)42-52-29-33-54(102)34-30-52/h17-19,24-25,29-36,49,56-65,100,102-103H,5-16,20-23,26-28,37-48H2,1-4H3,(H2,82,104)(H2,83,105)(H2,84,109)(H,87,106)(H,89,110)(H,90,101)(H,91,107)(H,92,108)(H,93,115)(H,94,113)(H,95,111)(H,96,117)(H,97,112)(H,98,114)(H,99,116)(H,118,119)(H4,85,86,88)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key:  XRELGNPJJIREKC-RDPZKNQHSA-N

Alternative Forms

  1. Parent:

    ALA3422515

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Associated Targets(Human)

KISS1R Tchem Metastin receptor (613 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1669.99Molecular Weight (Monoisotopic): 1668.9239AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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