(S)-2-((2S,3S)-2-((2S,3S)-2-((S)-2-((S)-1-acetylpyrrolidine-2-carboxamido)-4-methylpentanamido)-3-methylpentanamido)-3-methylpentanamido)-N1-((2S,5S,11S,14S,17R,20S,23R)-11-sec-butyl-17-butyl-23-carbamoyl-1-hydroxy-14-(hydroxymethyl)-20-isobutyl-5-isopropyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,16,19,22-heptaazaheptacosan-2-yl)pentanediamide

ID: ALA4205871

Chembl Id: CHEMBL4205871

PubChem CID: 145975157

Max Phase: Preclinical

Molecular Formula: C67H119N15O17

Molecular Weight: 1406.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C67H119N15O17/c1-16-21-24-42(56(69)88)71-59(91)45(30-35(6)7)74-57(89)43(25-22-17-2)72-61(93)47(33-83)77-65(97)53(38(12)18-3)78-51(87)32-70-64(96)52(37(10)11)79-62(94)48(34-84)76-58(90)44(27-28-50(68)86)73-66(98)54(39(13)19-4)81-67(99)55(40(14)20-5)80-60(92)46(31-36(8)9)75-63(95)49-26-23-29-82(49)41(15)85/h35-40,42-49,52-55,83-84H,16-34H2,1-15H3,(H2,68,86)(H2,69,88)(H,70,96)(H,71,91)(H,72,93)(H,73,98)(H,74,89)(H,75,95)(H,76,90)(H,77,97)(H,78,87)(H,79,94)(H,80,92)(H,81,99)/t38-,39-,40-,42+,43+,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  KWCIRCOTVTXJGQ-JYQPVIDPSA-N

Alternative Forms

1. Parent:

   

   ALA4205871

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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: 1406.78

Molecular Weight (Monoisotopic): 1405.8908

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References

1. Ruiz-Santaquiteria M, de Castro S, Toro MA, de Lucio H, Gutiérrez KJ, Sánchez-Murcia PA, Jiménez MÁ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2018)  Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability.,  149  [PMID:29501944] [10.1016/j.ejmech.2018.02.071]

Source

Source(1):

• Scientific Literature