(E/Z)-(2S,5S,8S,11S,20R)-20-((S)-2-((S)-1-acetylpyrrolidine-2-carboxamido)-4-methylpentanamido)-5-(3-amino-3-oxopropyl)-2-sec-butyl-N-((4S,7S,10S,13S,16S)-4-sec-butyl-10-butyl-16-carbamoyl-7-(hydroxymethyl)-13-isobutyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentaazaicosyl)-8-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxamide

ID: ALA4215578

Chembl Id: CHEMBL4215578

PubChem CID: 145973028

Max Phase: Preclinical

Molecular Formula: C70H121N15O17

Molecular Weight: 1444.83

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@]1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C70H121N15O17/c1-14-18-27-45(57(72)91)74-60(94)48(35-40(5)6)77-58(92)46(28-19-15-2)75-61(95)50(38-86)80-65(99)55(42(9)16-3)81-54(90)37-73-67(101)69(12)32-24-22-20-21-23-25-33-70(13,83-62(96)49(36-41(7)8)78-64(98)52-29-26-34-85(52)44(11)88)68(102)82-56(43(10)17-4)66(100)76-47(30-31-53(71)89)59(93)79-51(39-87)63(97)84-69/h20-21,40-43,45-52,55-56,86-87H,14-19,22-39H2,1-13H3,(H2,71,89)(H2,72,91)(H,73,101)(H,74,94)(H,75,95)(H,76,100)(H,77,92)(H,78,98)(H,79,93)(H,80,99)(H,81,90)(H,82,102)(H,83,96)(H,84,97)/t42-,43-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,69-,70+/m0/s1

Standard InChI Key:  ZYDAFJIWJSHZGB-AHSPYXSFSA-N

Alternative Forms

1. Parent:

   

   ALA4215578

   ---

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: 1444.83

Molecular Weight (Monoisotopic): 1443.9065

AlogP: ┄

#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. 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]

2. 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