(S)-N-((6S,9S,12S,15S,21S,24S,27S)-24-((1H-indol-3-yl)methyl)-1-amino-6-((S)-2-carbamoylpyrrolidine-1-carbonyl)-21-(3-guanidinopropyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-15-isopropyl-8,11,14,17,20,23,26-heptaoxo-28-phenyl-2,7,10,13,16,19,22,25-octaazaoctacosan-27-yl)-1-((2S,3R)-2-((S)-2-aminohexanamido)-3-hydroxybutanoyl)pyrrolidine-2-carboxamide

ID: ALA4463042

Chembl Id: CHEMBL4463042

PubChem CID: 155529391

Max Phase: Preclinical

Molecular Formula: C68H106N20O14

Molecular Weight: 1427.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C68H106N20O14/c1-7-8-21-43(69)57(93)86-55(39(6)90)66(102)88-30-17-26-52(88)63(99)83-48(32-40-18-10-9-11-19-40)60(96)82-49(33-41-34-77-44-22-13-12-20-42(41)44)61(97)79-45(23-14-27-75-67(71)72)58(94)78-35-53(91)85-54(38(4)5)64(100)84-50(36-89)62(98)81-47(31-37(2)3)59(95)80-46(24-15-28-76-68(73)74)65(101)87-29-16-25-51(87)56(70)92/h9-13,18-20,22,34,37-39,43,45-52,54-55,77,89-90H,7-8,14-17,21,23-33,35-36,69H2,1-6H3,(H2,70,92)(H,78,94)(H,79,97)(H,80,95)(H,81,98)(H,82,96)(H,83,99)(H,84,100)(H,85,91)(H,86,93)(H4,71,72,75)(H4,73,74,76)/t39-,43+,45+,46+,47+,48+,49+,50+,51+,52+,54+,55+/m1/s1

Standard InChI Key:  TUGYOGBZGAHECE-LESFOWARSA-N

Alternative Forms

1. Parent:

   

   ALA4463042

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1427.72

Molecular Weight (Monoisotopic): 1426.8197

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References

1. M'Kadmi C, Cabral A, Barrile F, Giribaldi J, Cantel S, Damian M, Mary S, Denoyelle S, Dutertre S, Péraldi-Roux S, Neasta J, Oiry C, Banères JL, Marie J, Perello M, Fehrentz JA..  (2019)  N-Terminal Liver-Expressed Antimicrobial Peptide 2 (LEAP2) Region Exhibits Inverse Agonist Activity toward the Ghrelin Receptor.,  62  (2): [PMID:30543423] [10.1021/acs.jmedchem.8b01644]

Source

Source(1):

• Scientific Literature