(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-24-((1H-indol-3-yl)methyl)-1-amino-6-carbamoyl-9,15-bis(4-hydroxybenzyl)-12,18-bis((R)-1-hydroxyethyl)-1-imino-21,29-dimethyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazatriacontan-27-yl)-1-((S)-2-((2S,3R)-3-hydroxy-2-((S)-3-methyl-2-palmitamidobutanamido)butanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide

ID: ALA3338677

Chembl Id: CHEMBL3338677

PubChem CID: 118715454

Max Phase: Preclinical

Molecular Formula: C88H137N17O18

Molecular Weight: 1721.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C88H137N17O18/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-71(111)101-72(52(6)7)83(119)104-75(56(11)108)86(122)100-69(45-51(4)5)87(123)105-43-28-32-70(105)82(118)97-65(44-50(2)3)79(115)96-68(48-59-49-93-63-30-26-25-29-62(59)63)78(114)94-53(8)77(113)102-73(54(9)106)84(120)99-67(47-58-36-40-61(110)41-37-58)81(117)103-74(55(10)107)85(121)98-66(46-57-34-38-60(109)39-35-57)80(116)95-64(76(89)112)31-27-42-92-88(90)91/h25-26,29-30,34-41,49-56,64-70,72-75,93,106-110H,12-24,27-28,31-33,42-48H2,1-11H3,(H2,89,112)(H,94,114)(H,95,116)(H,96,115)(H,97,118)(H,98,121)(H,99,120)(H,100,122)(H,101,111)(H,102,113)(H,103,117)(H,104,119)(H4,90,91,92)/t53-,54+,55+,56+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  DYIMTVFKTDCCMM-XNNVEVGKSA-N

Alternative Forms

1. Parent:

   

   ALA3338677

   ---

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: 1721.17

Molecular Weight (Monoisotopic): 1720.0328

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References

1. McKeown SC, Zecri FJ, Fortier E, Taggart A, Sviridenko L, Adams CM, McAllister KH, Pin SS..  (2014)  The design and implementation of a generic lipopeptide scanning platform to enable the identification of 'locally acting' agonists for the apelin receptor.,  24  (20): [PMID:25241924] [10.1016/j.bmcl.2014.08.045]

Source

Source(1):

• Scientific Literature