ID: ALA4169921

Max Phase: Preclinical

Molecular Formula: C73H133N17O17

Molecular Weight: 1520.97

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C73H133N17O17/c1-12-17-24-48(34-58(77)95)81-68(102)54(28-20-22-32-75)85-70(104)53(27-18-13-2)83-59(96)36-50(41-91)80-63(100)39-56(44(8)14-3)84-64(101)40-78-71(105)65(43(6)7)87-61(98)37-51(42-92)82-69(103)55(29-30-57(76)94)86-72(106)67(46(10)16-5)89-73(107)66(45(9)15-4)88-60(97)35-49(25-19-21-31-74)79-62(99)38-52-26-23-33-90(52)47(11)93/h43-46,48-56,65-67,91-92H,12-42,74-75H2,1-11H3,(H2,76,94)(H2,77,95)(H,78,105)(H,79,99)(H,80,100)(H,81,102)(H,82,103)(H,83,96)(H,84,101)(H,85,104)(H,86,106)(H,87,98)(H,88,97)(H,89,107)/t44-,45-,46-,48-,49-,50+,51+,52-,53-,54-,55-,56-,65-,66-,67-/m0/s1

Standard InChI Key:  ALXBWACFDJWUBG-AVLQUFTNSA-N

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

Properties

Molecular Weight: 1520.97

Molecular Weight (Monoisotopic): 1520.0065

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