ID: ALA4175215

Max Phase: Preclinical

Molecular Formula: C74H135N17O17

Molecular Weight: 1535.00

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[C@@H](NC(=O)CNC(=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[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)C(N)=O

Standard InChI:  InChI=1S/C74H135N17O17/c1-12-17-27-55(70(78)104)85-60(97)35-50(25-20-22-32-76)83-71(105)56(28-18-13-2)86-61(98)37-52(42-92)82-65(102)40-57(45(8)14-3)87-66(103)41-79-72(106)67(44(6)7)88-63(100)38-53(43-93)81-59(96)36-51(29-30-58(77)95)84-73(107)69(47(10)16-5)90-74(108)68(46(9)15-4)89-62(99)34-49(24-19-21-31-75)80-64(101)39-54-26-23-33-91(54)48(11)94/h44-47,49-57,67-69,92-93H,12-43,75-76H2,1-11H3,(H2,77,95)(H2,78,104)(H,79,106)(H,80,101)(H,81,96)(H,82,102)(H,83,105)(H,84,107)(H,85,97)(H,86,98)(H,87,103)(H,88,100)(H,89,99)(H,90,108)/t45-,46-,47-,49-,50-,51-,52+,53+,54-,55-,56-,57+,67-,68-,69-/m0/s1

Standard InChI Key:  GCRHRPDUTIQOSV-CTIOARBCSA-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: 1535.00

Molecular Weight (Monoisotopic): 1534.0222

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