ID: ALA4164582

Max Phase: Preclinical

Molecular Formula: C75H137N17O17

Molecular Weight: 1549.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[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/C75H137N17O17/c1-13-18-27-55(69(79)103)85-62(100)38-50(25-20-22-34-76)82-70(104)56(28-19-14-2)87-63(101)41-53(43-94)84-73(107)66(45(8)15-3)89-60(98)37-48(11)80-72(106)65(44(6)7)88-64(102)40-52(42-93)81-61(99)39-51(30-32-58(78)96)83-74(108)67(46(9)16-4)91-75(109)68(47(10)17-5)90-71(105)57(29-21-23-35-77)86-59(97)33-31-54-26-24-36-92(54)49(12)95/h44-48,50-57,65-68,93-94H,13-43,76-77H2,1-12H3,(H2,78,96)(H2,79,103)(H,80,106)(H,81,99)(H,82,104)(H,83,108)(H,84,107)(H,85,100)(H,86,97)(H,87,101)(H,88,102)(H,89,98)(H,90,105)(H,91,109)/t45-,46-,47-,48-,50-,51-,52+,53+,54-,55-,56-,57-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  CECOXUMPZJVKMZ-JLLHFKLXSA-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: 1549.02

Molecular Weight (Monoisotopic): 1548.0378

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