ID: ALA5193233

Max Phase: Preclinical

Molecular Formula: C54H90N6O31

Molecular Weight: 1319.33

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

Standard InChI:  InChI=1S/C54H90N6O31/c1-18(67)55-31-38(74)37(73)25(12-61)81-50(31)87-45-27(14-63)83-52(33(40(45)76)57-20(3)69)89-47-29(16-65)85-54(35(42(47)78)59-22(5)71)91-48-30(17-66)86-53(36(43(48)79)60-23(6)72)90-46-28(15-64)84-51(34(41(46)77)58-21(4)70)88-44-26(13-62)82-49(32(39(44)75)56-19(2)68)80-24-10-8-7-9-11-24/h24-54,61-66,73-79H,7-17H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+/m1/s1

Standard InChI Key:  MYQHCKRTHGRGJZ-YGIVDECYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1319.33

Molecular Weight (Monoisotopic): 1318.5651

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. Zhang Y, Liang X, Bao X, Xiao W, Chen G..  (2022)  Toll-like receptor 4 (TLR4) inhibitors: Current research and prospective.,  235  [PMID:35307617] [10.1016/j.ejmech.2022.114291]

Source

Source(1):

• Scientific Literature