ID: ALA4163454

Max Phase: Preclinical

Molecular Formula: C70H127N17O17

Molecular Weight: 1478.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)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[C@H](NC(=O)[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/C70H127N17O17/c1-12-17-24-45(34-57(93)77-47(26-19-21-31-71)63(97)79-46(62(74)96)25-18-13-2)76-66(100)52(38-88)84-69(103)60(42(9)15-4)85-59(95)37-75-56(92)35-50(40(6)7)81-67(101)53(39-89)83-64(98)49(29-30-55(73)91)78-58(94)36-51(41(8)14-3)82-70(104)61(43(10)16-5)86-65(99)48(27-20-22-32-72)80-68(102)54-28-23-33-87(54)44(11)90/h40-43,45-54,60-61,88-89H,12-39,71-72H2,1-11H3,(H2,73,91)(H2,74,96)(H,75,92)(H,76,100)(H,77,93)(H,78,94)(H,79,97)(H,80,102)(H,81,101)(H,82,104)(H,83,98)(H,84,103)(H,85,95)(H,86,99)/t41-,42-,43-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,60-,61-/m0/s1

Standard InChI Key:  SNFYCTOUQUHQHW-VHOIFCQFSA-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: 1478.89

Molecular Weight (Monoisotopic): 1477.9596

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