ID: ALA4177212

Max Phase: Preclinical

Molecular Formula: C68H122N18O18

Molecular Weight: 1479.83

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C68H122N18O18/c1-11-15-21-42(30-55(93)76-43(22-16-18-27-69)61(97)81-48(60(73)96)31-53(72)91)75-64(100)49(35-87)83-68(104)59(40(9)14-4)85-57(95)34-74-54(92)32-46(37(5)6)79-65(101)50(36-88)82-63(99)45(25-26-52(71)90)78-67(103)58(39(8)13-3)84-56(94)33-47(38(7)12-2)80-62(98)44(23-17-19-28-70)77-66(102)51-24-20-29-86(51)41(10)89/h37-40,42-51,58-59,87-88H,11-36,69-70H2,1-10H3,(H2,71,90)(H2,72,91)(H2,73,96)(H,74,92)(H,75,100)(H,76,93)(H,77,102)(H,78,103)(H,79,101)(H,80,98)(H,81,97)(H,82,99)(H,83,104)(H,84,94)(H,85,95)/t38-,39-,40-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51-,58-,59-/m0/s1

Standard InChI Key:  MVOBDVSNKIKGIO-YCFIPHDZSA-N

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

Properties

Molecular Weight: 1479.83

Molecular Weight (Monoisotopic): 1478.9184

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. de Lucio H, Gamo AM, Ruiz-Santaquiteria M, de Castro S, Sánchez-Murcia PA, Toro MA, Gutiérrez KJ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2017)  Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides.,  140  [PMID:29017116] [10.1016/j.ejmech.2017.09.032]

Source

Source(1):

• Scientific Literature